N'-[3-(azepan-1-yl)propyl]-N-(2,3-dimethylphenyl)-N'-methylpropanediamide

• ChemBase编号: 367829
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(CC(=O)Nc1c(c(ccc1)C)C)N(CCCN1CCCCCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-10-8-11-19(18(17)2)22-20(25)16-21(26)23(3)12-9-15-24-13-6-4-5-7-14-24/h8,10-11H,4-7,9,12-16H2,1-3H3,(H,22,25)
• InChIKey: BPLUQDBYOFGOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[3-(azepan-1-yl)propyl]-N-(2,3-dimethylphenyl)-N'-methylpropanediamide
• IUPAC传统名: N'-[3-(azepan-1-yl)propyl]-N-(2,3-dimethylphenyl)-N'-methylpropanediamide
• 别名: N-(3-azepan-1-ylpropyl)-N'-(2,3-dimethylphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.151508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2704857
• LogD (pH = 7.4): 0.909917
• Log P: 3.143976
• 摩尔折射率: 108.5906 cm^3
• 极化性: 41.001427 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7