1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 655510
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: n1(c2c(C(=O)NCCc3ncsc3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cscn1)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O2S/c1-16(2)24(31)29-20-11-21(25(32)26-10-9-19-14-33-15-27-19)23-22(12-20)28-17(3)30(23)13-18-7-5-4-6-8-18/h4-8,11-12,14-16H,9-10,13H2,1-3H3,(H,26,32)(H,29,31)
• InChIKey: RXLDNHWHDJAGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3655112
• LogD (pH = 7.4): 3.5842812
• Log P: 3.5880172
• 摩尔折射率: 130.9562 cm^3
• 极化性: 50.21012 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: 4.04
• LOG S: -6.07
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7