methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 411650
• 分子式: C25H27ClN2O5
• 平均质量: 470.94528
• 单一同位素质量: 470.16084965
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O5/c1-16(2)32-22-14-23(29)28-13-12-27(11-10-20(28)24(22)25(30)31-3)15-17-8-9-21(33-17)18-6-4-5-7-19(18)26/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: YGLYIDPIEKQDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[5-(2-chlorophenyl)furan-2-yl]methyl}-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(2-chlorophenyl)-2-furyl]methyl}-9-isopropoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1695904
• LogD (pH = 7.4): 2.8418229
• Log P: 3.250351
• 摩尔折射率: 128.3292 cm^3
• 极化性: 49.901913 Å^3
• 极化表面积: 72.22 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: 4.82
• LOG S: -4.01
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5