1-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 862685
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C20H26FN3O3/c1-13(2)16-12-23(19(27)20(8-9-20)18(22)26)10-7-17(25)24(16)11-14-3-5-15(21)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H2,22,26)
• InChIKey: XEXFMUCKNZKFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.920352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.49275
• LogD (pH = 7.4): 1.4927503
• Log P: 1.4927503
• 摩尔折射率: 98.3729 cm^3
• 极化性: 37.9938 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5