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

• ChemBase编号: 418729
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C25H26FN3O5/c1-32-19-6-5-18(20(26)12-19)15-28-9-7-21-24(25(31)33-2)22(13-23(30)29(21)11-10-28)34-16-17-4-3-8-27-14-17/h3-6,8,12-14H,7,9-11,15-16H2,1-2H3
• InChIKey: QGKPQYFKHKQBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-fluoro-4-methoxyphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-fluoro-4-methoxybenzyl)-7-oxo-9-(3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44605294
• LogD (pH = 7.4): 1.6562127
• Log P: 1.7372816
• 摩尔折射率: 126.0877 cm^3
• 极化性: 47.433605 Å^3
• 极化表面积: 81.2 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: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.77
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6