N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 502052
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(nc(s1)C)C)C(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-11-8-12(2)10-15(9-11)21-7-6-19(5)17(20)16-13(3)18-14(4)22-16/h8-10H,6-7H2,1-5H3
• InChIKey: AXJHVQDNUKDBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9877079
• LogD (pH = 7.4): 2.9877965
• Log P: 2.9877977
• 摩尔折射率: 89.5891 cm^3
• 极化性: 33.806023 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.59
• 极化表面积: 42.43 Å^2