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

• ChemBase编号: 572361
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c2c(C(=O)NCCc3sccc3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCCc1cccs1
• InChI: InChI=1S/C24H25N5O2S/c1-3-22-28-21-13-18(27-16(2)30)12-20(24(31)26-10-8-19-7-5-11-32-19)23(21)29(22)15-17-6-4-9-25-14-17/h4-7,9,11-14H,3,8,10,15H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: AEYSXCRVMBPEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)-N-[2-(thiophen-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-1-(3-pyridinylmethyl)-N-[2-(2-thienyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7057967
• LogD (pH = 7.4): 3.0460896
• Log P: 3.0516238
• 摩尔折射率: 126.5945 cm^3
• 极化性: 48.347347 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: 3.54
• LOG S: -6.54
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7