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

• ChemBase编号: 320377
• 分子式: C15H20N2OS2
• 平均质量: 308.4621
• 单一同位素质量: 308.10170527
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H20N2OS2/c1-9(2)15-17-11(4)13(20-15)14(18)16-8-7-12-6-5-10(3)19-12/h5-6,9H,7-8H2,1-4H3,(H,16,18)
• InChIKey: PAURNKCNJWAQGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9085698
• LogD (pH = 7.4): 3.908627
• Log P: 3.908628
• 摩尔折射率: 84.6834 cm^3
• 极化性: 31.869936 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.21
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5