N-{1-[(5-fluoro-2-methylphenyl)carbamoyl]ethyl}-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 794604
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C(=O)(Nc1cc(ccc1C)F)C(NC(=O)CCC(=O)Nc1c(C(C)C)cccc1)C
• Canonical SMILES: O=C(NC(C(=O)Nc1cc(F)ccc1C)C)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C23H28FN3O3/c1-14(2)18-7-5-6-8-19(18)26-22(29)12-11-21(28)25-16(4)23(30)27-20-13-17(24)10-9-15(20)3/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: DIQPNSCUAHDLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-fluoro-2-methylphenyl)carbamoyl]ethyl}-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-{1-[(5-fluoro-2-methylphenyl)carbamoyl]ethyl}-N'-(2-isopropylphenyl)succinamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-N'-(2-isopropylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 12.159117
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8347342
• LogD (pH = 7.4): 3.8347275
• Log P: 3.8347342
• 摩尔折射率: 116.8374 cm^3
• 极化性: 43.30222 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.86
• LOG S: -4.66
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8