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

• ChemBase编号: 422033
• 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)c1cc(cc(c1)C)C)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C28H31N3O5/c1-19-15-20(2)17-22(16-19)27(33)30-11-8-23-26(28(34)35-3)24(18-25(32)31(23)13-12-30)36-14-4-5-21-6-9-29-10-7-21/h6-7,9-10,15-18H,4-5,8,11-14H2,1-3H3
• InChIKey: NPUZHWGFKGIXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,5-dimethylbenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,5-dimethylbenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-dimethylbenzoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 2.5229385
• LogD (pH = 7.4): 2.8612542
• Log P: 2.8689191
• 摩尔折射率: 139.1756 cm^3
• 极化性: 51.830864 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: 2.98
• LOG S: -6.05
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7