N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase编号: 666815
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-14-6-5-7-15(10-14)21-17(23)8-9-18(24)22(3)12-16-19-11-13(2)20-16/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: CEOUYOWHVGQNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide
• 别名: N'-(3-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.781255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8162726
• LogD (pH = 7.4): 1.4255422
• Log P: 1.4447582
• 摩尔折射率: 94.558 cm^3
• 极化性: 35.56374 Å^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.07