2,4-dimethyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 646455
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C(C)C)c(nc(s1)C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1sc(nc1C)C)C(C)C
• InChI: InChI=1S/C17H22N2OS/c1-11(2)19(10-15-8-6-7-12(3)9-15)17(20)16-13(4)18-14(5)21-16/h6-9,11H,10H2,1-5H3
• InChIKey: PHSKXTKDUGCYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-isopropyl-2,4-dimethyl-N-[(3-methylphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-isopropyl-2,4-dimethyl-N-(3-methylbenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3280945
• LogD (pH = 7.4): 3.3281817
• Log P: 3.328183
• 摩尔折射率: 87.7757 cm^3
• 极化性: 33.190704 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: 3.86
• LOG S: -4.7
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4