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

• ChemBase编号: 505970
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H21FN4O2/c1-11-4-5-13(18)14(8-11)21-16(23)6-7-17(24)22(3)10-15-19-9-12(2)20-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: CFGHJNZMFDPRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.954755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5144057
• LogD (pH = 7.4): 1.1236643
• Log P: 1.1428915
• 摩尔折射率: 90.1734 cm^3
• 极化性: 33.430218 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6