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

• ChemBase编号: 345706
• 分子式: C26H26ClN3O5
• 平均质量: 495.95474
• 单一同位素质量: 495.15609863
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(Cl)cccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C26H26ClN3O5/c1-34-26(33)25-21-10-12-29(23(31)9-8-19-6-2-3-7-20(19)27)13-14-30(21)24(32)15-22(25)35-17-18-5-4-11-28-16-18/h2-7,11,15-16H,8-10,12-14,17H2,1H3
• InChIKey: QEEYLWSULUKCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2-chlorophenyl)propanoyl]-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-[3-(2-chlorophenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(2-chlorophenyl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0778875
• LogD (pH = 7.4): 2.136806
• Log P: 2.1376252
• 摩尔折射率: 133.1944 cm^3
• 极化性: 50.489613 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.7
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7