3-chloro-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 642168
• 分子式: C15H14ClN3OS
• 平均质量: 319.80916
• 单一同位素质量: 319.05461076
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)c(ccs1)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C15H14ClN3OS/c1-9-3-4-11-12(7-9)18-13(17-11)8-19(2)15(20)14-10(16)5-6-21-14/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: VMPZTHCEUBEAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.113596
• LogD (pH = 7.4): 3.380573
• Log P: 3.3854835
• 摩尔折射率: 84.5158 cm^3
• 极化性: 33.081535 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3