3-[methyl({2-[methyl({3-[3,4,5-tris(2H3)methoxybenzoyloxy]propyl})amino]ethyl})amino]propyl 3,4,5-tris(2H3)methoxybenzoate

• ChemBase编号: 169967
• 分子式: C30H44N2O10
• 平均质量: 592.67776
• 单一同位素质量: 592.29959562
• SMILES: c1(c(cc(cc1OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)C)C)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C
• InChI: InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3
• InChIKey: KRQAMFQCSAJCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[methyl({3-[3,4,5-tris(^2H₃)methoxybenzoyloxy]propyl})amino]ethyl})amino]propyl 3,4,5-tris(^2H₃)methoxybenzoate
• IUPAC传统名: 3-[methyl({2-[methyl({3-[3,4,5-tris(^2H₃)methoxybenzoyloxy]propyl})amino]ethyl})amino]propyl 3,4,5-tris(^2H₃)methoxybenzoate
• 别名: 3,4,5-Trimethoxybenzoic Acid 1,2-Ethanediylbis[(methylimino)-3,1-propanediyl] Ester Dihydrochloride; 3,3'-[Ethylenebis(methylimino)]di-1-propanol Bis(3,4,5-trimethoxybenzoate) (Ester) Dihydrochloride; Andiamine; Hexobendin Hydrochloride; Reoxyl; Hexobendine-d18 Dihydrochloride

登记号

• PubChem SID: 162264099
• PubChem CID: 71317236

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -0.8159353
• LogD (pH = 7.4): 0.7428641
• Log P: 2.9931016
• 摩尔折射率: 158.7458 cm^3
• 极化性: 61.728653 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H295452

Labelled Hexobendine (H295450). Hexobendine is used as vasodilator (coronary).

参考文献

• Rdudolph, et al.: Arzneim.-Forsch., 20, 637 (1970)
• Kolassa, P., et al.: Biochem. Pharmacol., 20, 490 (1970)
• Zommer-Urbanska, S., et al.: Pharmazie, 40, 419 (1970)