2-benzyl-N,1-dimethyl-5-propanamido-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 599621
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cccs1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2S/c1-4-23(30)26-18-14-20(25(31)28(2)16-19-11-8-12-32-19)24-21(15-18)27-22(29(24)3)13-17-9-6-5-7-10-17/h5-12,14-15H,4,13,16H2,1-3H3,(H,26,30)
• InChIKey: JTLOYFGHEYKLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N,1-dimethyl-5-propanamido-N-(thiophen-2-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N,3-dimethyl-6-propanamido-N-(thiophen-2-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N,1-dimethyl-5-(propionylamino)-N-(2-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.210292
• LogD (pH = 7.4): 4.312687
• Log P: 4.3141775
• 摩尔折射率: 128.892 cm^3
• 极化性: 49.24409 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6