5-ethyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 591541
• 分子式: C15H20N2OS2
• 平均质量: 308.4621
• 单一同位素质量: 308.10170527
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H20N2OS2/c1-5-13-6-11(8-19-13)15(18)17(4)7-12-9-20-14(16-12)10(2)3/h6,8-10H,5,7H2,1-4H3
• InChIKey: VMQDHTMVDAHQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylthiophene-3-carboxamide
• 别名: 5-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.97284
• LogD (pH = 7.4): 3.9734268
• Log P: 3.9734342
• 摩尔折射率: 84.5568 cm^3
• 极化性: 31.942463 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.08
• LOG S: -4.08
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5