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

• ChemBase编号: 660943
• 分子式: C13H15ClN2OS2
• 平均质量: 314.854
• 单一同位素质量: 314.03143279
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H15ClN2OS2/c1-8(2)12-15-9(7-19-12)6-16(3)13(17)11-10(14)4-5-18-11/h4-5,7-8H,6H2,1-3H3
• InChIKey: ZYKHATVIBGSPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6188948
• LogD (pH = 7.4): 3.6194816
• Log P: 3.619489
• 摩尔折射率: 79.5654 cm^3
• 极化性: 30.30904 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4