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

• ChemBase编号: 421354
• 分子式: C25H27ClN4O5
• 平均质量: 498.95868
• 单一同位素质量: 498.16699766
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)Cl)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN4O5/c1-28-16-17(15-27-28)4-3-13-35-21-14-22(31)30-12-11-29(10-9-20(30)23(21)25(33)34-2)24(32)18-5-7-19(26)8-6-18/h5-8,14-16H,3-4,9-13H2,1-2H3
• InChIKey: YLUIBJHBQXUFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-chlorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-chlorobenzoyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-chlorobenzoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0915298
• LogD (pH = 7.4): 2.0916522
• Log P: 2.0916536
• 摩尔折射率: 144.9583 cm^3
• 极化性: 49.714043 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.89
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7