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

• ChemBase编号: 594028
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(Cl)cc1)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H28ClN3O4/c1-33-26(32)25-22-10-12-29(18-20-6-8-21(27)9-7-20)13-14-30(22)24(31)16-23(25)34-15-3-5-19-4-2-11-28-17-19/h2,4,6-9,11,16-17H,3,5,10,12-15,18H2,1H3
• InChIKey: COERMEMZCMTHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-chlorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-chlorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-chlorobenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): 1.3020241
• LogD (pH = 7.4): 2.9388704
• Log P: 3.0895255
• 摩尔折射率: 133.5689 cm^3
• 极化性: 50.69636 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.51
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8