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

• ChemBase编号: 852632
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2nc3c(n2C)cccc3)C)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(22)18-13-8-9-24-16(13)17(23)20(2)10-15-19-12-6-4-5-7-14(12)21(15)3/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: HFLBSYDIVQOIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2861357
• LogD (pH = 7.4): 2.3780754
• Log P: 2.3794038
• 摩尔折射率: 94.4295 cm^3
• 极化性: 36.065464 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4