methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 545363
• 分子式: C25H24ClN3O5
• 平均质量: 481.92816
• 单一同位素质量: 481.14044856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(Cl)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O5/c1-33-25(32)24-20-9-11-28(22(30)14-17-6-2-3-8-19(17)26)12-13-29(20)23(31)15-21(24)34-16-18-7-4-5-10-27-18/h2-8,10,15H,9,11-14,16H2,1H3
• InChIKey: RYUVCEHFPAXFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-chlorophenyl)acetyl]-7-oxo-9-(2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7666543
• LogD (pH = 7.4): 1.7744285
• Log P: 1.7745285
• 摩尔折射率: 128.0712 cm^3
• 极化性: 48.656536 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.82
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6