N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide

• ChemBase编号: 440101
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C20H22ClN3O2/c21-18-13-16(8-9-17(18)19(22)25)23-20(26)24-11-4-7-15(10-12-24)14-5-2-1-3-6-14/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H2,22,25)(H,23,26)
• InChIKey: WYOUDRCAVWGLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-3-chlorophenyl)-4-phenylazepane-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-3-chlorophenyl]-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4952054
• LogD (pH = 7.4): 3.4952042
• Log P: 3.4952056
• 摩尔折射率: 104.6609 cm^3
• 极化性: 39.1395 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3