methyl 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 191974
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: C1(=C(OC2=C(C1c1cc(c(cc1)OC)OC)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1ccc(c(c1)OC)OC)C(=O)CCC2
• InChI: InChI=1S/C19H21NO6/c1-23-12-8-7-10(9-14(12)24-2)15-16-11(21)5-4-6-13(16)26-18(20)17(15)19(22)25-3/h7-9,15H,4-6,20H2,1-3H3
• InChIKey: FDUMBIMOIMCBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

登记号

• PubChem SID: 164247884
• PubChem CID: 3355288

理论计算性质

• Acid pKa: 19.413372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.709893
• LogD (pH = 7.4): 1.7113006
• Log P: 1.7113186
• 摩尔折射率: 104.7321 cm^3
• 极化性: 36.39746 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds