methyl 3-(3,5-dimethylbenzoyl)-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: 335613
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(cc(c1)C)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C27H32N4O5/c1-18-12-19(2)14-21(13-18)26(33)30-8-7-22-25(27(34)35-4)23(15-24(32)31(22)10-9-30)36-11-5-6-20-16-28-29(3)17-20/h12-17H,5-11H2,1-4H3
• InChIKey: ALNOTWWOLSUGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,5-dimethylbenzoyl)-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-(3,5-dimethylbenzoyl)-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-(3,5-dimethylbenzoyl)-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): 2.514328
• LogD (pH = 7.4): 2.51445
• Log P: 2.5144517
• 摩尔折射率: 150.2359 cm^3
• 极化性: 51.319817 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: 2.36
• LOG S: -6.35
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7