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

• ChemBase编号: 430809
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C)cccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C28H30N2O5/c1-20-9-6-7-13-22(20)27(32)29-15-14-23-26(28(33)34-2)24(19-25(31)30(23)17-16-29)35-18-8-12-21-10-4-3-5-11-21/h3-7,9-11,13,19H,8,12,14-18H2,1-2H3
• InChIKey: MDNQEOZQPHXCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbenzoyl)-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-(2-methylbenzoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbenzoyl)-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): 3.5731702
• LogD (pH = 7.4): 3.5731702
• Log P: 3.5731702
• 摩尔折射率: 136.2913 cm^3
• 极化性: 50.956898 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: 3.97
• LOG S: -6.24
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7