N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 630014
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-3-17-21-10-12-24(17)11-4-9-22-18(25)7-8-19(26)23-16-13-14(2)5-6-15(16)20/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: IKZXXGZWMQNTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9046903
• LogD (pH = 7.4): 1.7011265
• Log P: 1.8991629
• 摩尔折射率: 99.6643 cm^3
• 极化性: 37.09451 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9