N'-(3-chloro-2-methylphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanediamide

• ChemBase编号: 849059
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: n1c(scc1CN(C(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H22ClN3O2S/c1-11(2)18-20-13(10-25-18)9-22(4)17(24)8-16(23)21-15-7-5-6-14(19)12(15)3/h5-7,10-11H,8-9H2,1-4H3,(H,21,23)
• InChIKey: ZWVGKKAGYJCUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanediamide
• 别名: N'-(3-chloro-2-methylphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.070419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6917903
• LogD (pH = 7.4): 3.6923764
• Log P: 3.692385
• 摩尔折射率: 101.6676 cm^3
• 极化性: 38.428566 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.94
• LOG S: -4.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6