2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 590364
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C(C)C)nc(sc1)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1csc(n1)C)C(C)C
• InChI: InChI=1S/C16H20N2OS/c1-11(2)18(9-14-7-5-6-12(3)8-14)16(19)15-10-20-13(4)17-15/h5-8,10-11H,9H2,1-4H3
• InChIKey: GNSJJHGHGSLPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-isopropyl-2-methyl-N-(3-methylbenzyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4502206
• LogD (pH = 7.4): 3.4502234
• Log P: 3.4502234
• 摩尔折射率: 83.0281 cm^3
• 极化性: 31.42916 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4