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

• ChemBase编号: 354735
• 分子式: C25H25FN2O5
• 平均质量: 452.4748032
• 单一同位素质量: 452.17475013
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(O)ccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C25H25FN2O5/c1-32-25(31)24-21-9-10-27(15-18-3-2-4-20(29)13-18)11-12-28(21)23(30)14-22(24)33-16-17-5-7-19(26)8-6-17/h2-8,13-14,29H,9-12,15-16H2,1H3
• InChIKey: UTAKJWRNBXZTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-hydroxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-hydroxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-(3-hydroxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 9.419992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0954481
• LogD (pH = 7.4): 2.5871856
• Log P: 2.8090599
• 摩尔折射率: 123.7623 cm^3
• 极化性: 46.40099 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.36
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 6