N'-(5-chloro-2-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide

• ChemBase编号: 432404
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H19ClN4O2/c1-10-4-5-12(17)6-13(10)20-15(22)7-16(23)21(3)9-14-18-8-11(2)19-14/h4-6,8H,7,9H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: JTBZDBRWPXAQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide
• 别名: N'-(5-chloro-2-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]malonamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0431174
• LogD (pH = 7.4): 1.6523833
• Log P: 1.6716
• 摩尔折射率: 90.2126 cm^3
• 极化性: 33.784702 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.004866
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.26
• LOG S: -2.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3