N-[1-(dimethylamino)propan-2-yl]-N'-(3-ethylphenyl)butanediamide

• ChemBase编号: 545868
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NC(CN(C)C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(CN(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-14-7-6-8-15(11-14)19-17(22)10-9-16(21)18-13(2)12-20(3)4/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: GEOKNDRAVAYEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylamino)propan-2-yl]-N'-(3-ethylphenyl)butanediamide
• IUPAC传统名: N-[1-(dimethylamino)propan-2-yl]-N'-(3-ethylphenyl)succinamide
• 别名: N-[2-(dimethylamino)-1-methylethyl]-N'-(3-ethylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.17197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1952369
• LogD (pH = 7.4): 0.50327754
• Log P: 1.845762
• 摩尔折射率: 90.6133 cm^3
• 极化性: 34.438072 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8