methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 334983
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C29H32N2O5/c1-20-11-12-23(18-21(20)2)28(33)30-14-13-24-27(29(34)35-3)25(19-26(32)31(24)16-15-30)36-17-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,18-19H,7,10,13-17H2,1-3H3
• InChIKey: YGFAGUPOHRWJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-(3-phenylpropoxy)-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): 4.0865912
• LogD (pH = 7.4): 4.0865917
• Log P: 4.0865917
• 摩尔折射率: 141.3325 cm^3
• 极化性: 52.718987 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.78
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7