methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 386686
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cc(cc(c1)C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H31N3O5/c1-19-14-20(2)16-21(15-19)7-8-25(32)30-11-9-23-27(28(34)35-3)24(17-26(33)31(23)13-12-30)36-18-22-6-4-5-10-29-22/h4-6,10,14-17H,7-9,11-13,18H2,1-3H3
• InChIKey: WUFBRTYPQBPKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(3,5-dimethylphenyl)propanoyl]-7-oxo-9-(2-pyridinylmethoxy)-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): 2.634021
• LogD (pH = 7.4): 2.6417952
• Log P: 2.6418953
• 摩尔折射率: 137.9498 cm^3
• 极化性: 52.117874 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.81
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7