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

• ChemBase编号: 452376
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C14H18N2O2S2/c1-4-10-13(20-9(2)16-10)14(17)15-8-11(18-3)12-6-5-7-19-12/h5-7,11H,4,8H2,1-3H3,(H,15,17)
• InChIKey: LNCZAEJONRJKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4438307
• LogD (pH = 7.4): 2.4439101
• Log P: 2.443911
• 摩尔折射率: 80.9009 cm^3
• 极化性: 30.840927 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.49
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6