N-[(3-fluorophenyl)methyl]-9-methoxy-3-[2-(4-methylphenoxy)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 413012
• 分子式: C27H28FN3O5
• 平均质量: 493.5267232
• 单一同位素质量: 493.20129923
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(cc1)C)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C27H28FN3O5/c1-18-6-8-21(9-7-18)36-17-25(33)30-11-10-22-26(23(35-2)15-24(32)31(22)13-12-30)27(34)29-16-19-4-3-5-20(28)14-19/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,29,34)
• InChIKey: OZZDXUZMWYRCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6828768
• LogD (pH = 7.4): 1.6828775
• Log P: 1.6828775
• 摩尔折射率: 134.3931 cm^3
• 极化性: 50.22856 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6