N-[1-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 354162
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(nc(sc1)C)C(=O)NC(c1cc(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1C)C(NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C15H18N2O2S/c1-9-7-12(5-6-14(9)19-4)10(2)16-15(18)13-8-20-11(3)17-13/h5-8,10H,1-4H3,(H,16,18)
• InChIKey: UDPAFYVERZQIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(4-methoxy-3-methylphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.757713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7120652
• LogD (pH = 7.4): 2.7120683
• Log P: 2.7120683
• 摩尔折射率: 79.846 cm^3
• 极化性: 30.28147 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4