N-(2,4-dichloro-3-methylphenyl)-4-(dimethylamino)azepane-1-carboxamide

• ChemBase编号: 436601
• 分子式: C16H23Cl2N3O
• 平均质量: 344.27932
• 单一同位素质量: 343.12181773
• SMILES: C(=O)(Nc1c(c(c(cc1)Cl)C)Cl)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C16H23Cl2N3O/c1-11-13(17)6-7-14(15(11)18)19-16(22)21-9-4-5-12(8-10-21)20(2)3/h6-7,12H,4-5,8-10H2,1-3H3,(H,19,22)
• InChIKey: JECWQNZZQKTGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-4-(dimethylamino)azepane-1-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-4-(dimethylamino)azepane-1-carboxamide
• 别名: N-(2,4-dichloro-3-methylphenyl)-4-(dimethylamino)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.06632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15368097
• LogD (pH = 7.4): 1.2256284
• Log P: 3.5904424
• 摩尔折射率: 94.1376 cm^3
• 极化性: 35.563217 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2