propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 171998
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: c12c(cccc1C1C(=C(NC3=C1C(=O)OC3)C)C(=O)OC(C)C)non2
• Canonical SMILES: CC(OC(=O)C1=C(C)NC2=C(C1c1cccc3c1non3)C(=O)OC2)C
• InChI: InChI=1S/C18H17N3O5/c1-8(2)25-18(23)13-9(3)19-12-7-24-17(22)15(12)14(13)10-5-4-6-11-16(10)21-26-20-11/h4-6,8,14,19H,7H2,1-3H3
• InChIKey: MDPKWTOXKXUQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-2-methyl-5-oxo-1H,4H,7H-furo[3,4-b]pyridine-3-carboxylate
• 别名: 4-(2,1,3-Benzoxadiazol-4-yl)-1,4,5,7-tetrahydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic Acid 1-Methylethyl Ester; Isradipine Lactone

登记号

• CAS号: 1076198-34-9
• PubChem SID: 164227908
• PubChem CID: 46782005

理论计算性质

• Acid pKa: 14.94214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4666771
• LogD (pH = 7.4): 1.4705335
• Log P: 1.4705828
• 摩尔折射率: 93.3666 cm^3
• 极化性: 35.836723 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I925010

Isradipine derivative.