methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 423868
• 分子式: C25H27N3O6S
• 平均质量: 497.56338
• 单一同位素质量: 497.1620566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCO2)cc1)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O6S/c1-16-22(35-14-26-16)6-10-32-21-12-23(29)28-9-8-27(7-5-18(28)24(21)25(30)31-2)13-17-3-4-19-20(11-17)34-15-33-19/h3-4,11-12,14H,5-10,13,15H2,1-2H3
• InChIKey: AYQLWRIYUYORQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.14349149
• LogD (pH = 7.4): 1.6084076
• Log P: 1.8044204
• 摩尔折射率: 131.7813 cm^3
• 极化性: 49.951107 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.89
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7