methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 410472
• 分子式: C25H24ClN3O6
• 平均质量: 497.92756
• 单一同位素质量: 497.13536318
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H24ClN3O6/c1-32-25(31)24-19-4-6-28(13-17-9-20-21(10-18(17)26)35-15-34-20)7-8-29(19)23(30)11-22(24)33-14-16-3-2-5-27-12-16/h2-3,5,9-12H,4,6-8,13-15H2,1H3
• InChIKey: JUSYOCYLZCJXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxo-9-(3-pyridinylmethoxy)-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): 0.87273484
• LogD (pH = 7.4): 1.9263564
• Log P: 1.979529
• 摩尔折射率: 129.9798 cm^3
• 极化性: 49.617905 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.26
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6