N'-(2-fluoro-5-methylphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanediamide

• ChemBase编号: 554688
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: n1c(scc1CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24FN3O2S/c1-12(2)19-21-14(11-26-19)10-23(4)18(25)8-7-17(24)22-16-9-13(3)5-6-15(16)20/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,22,24)
• InChIKey: XVSCHOGRTOMHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylsuccinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.163082
• LogD (pH = 7.4): 3.1636574
• Log P: 3.1636765
• 摩尔折射率: 101.6284 cm^3
• 极化性: 38.071136 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7