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

• ChemBase编号: 388674
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)c1ccccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C28H28N2O6/c1-35-28(34)25-22-14-15-29(27(33)26(32)21-12-6-3-7-13-21)16-17-30(22)24(31)19-23(25)36-18-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-13,19H,8,11,14-18H2,1H3
• InChIKey: SITFDIIUDGJMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(2-oxo-2-phenylacetyl)-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(2-oxo-2-phenylacetyl)-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[oxo(phenyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9194076
• LogD (pH = 7.4): 2.9194076
• Log P: 2.9194076
• 摩尔折射率: 136.1916 cm^3
• 极化性: 51.3118 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.25
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 8