7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 503970
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1sccc1)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H23N5O2S/c1-16(29)26-21-13-17(23(30)27(2)14-19-7-5-11-31-19)12-20-22(21)28(15-25-20)10-8-18-6-3-4-9-24-18/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,26,29)
• InChIKey: IADHWJWVUOUSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-methyl-1-[2-(pyridin-2-yl)ethyl]-N-(thiophen-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-methyl-1-[2-(2-pyridinyl)ethyl]-N-(2-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.448648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1573393
• LogD (pH = 7.4): 2.476179
• Log P: 2.4815226
• 摩尔折射率: 121.7354 cm^3
• 极化性: 46.509167 Å^3

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.52