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

• ChemBase编号: 454795
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCc3sccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C23H23N5O2S/c1-16(29)27-21-14-17(23(30)25-10-7-19-6-4-12-31-19)13-20-22(21)28(15-26-20)11-8-18-5-2-3-9-24-18/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,25,30)(H,27,29)
• InChIKey: HVPRDMZRLFIYHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2191296
• LogD (pH = 7.4): 2.5411115
• Log P: 2.5465078
• 摩尔折射率: 121.7041 cm^3
• 极化性: 46.509686 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -6.2
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8