7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 378114
• 分子式: C25H22F3N5O3
• 平均质量: 497.4690896
• 单一同位素质量: 497.16747425
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3cc(OC(F)(F)F)ccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H22F3N5O3/c1-16(34)32-22-13-18(24(35)30-14-17-5-4-7-20(11-17)36-25(26,27)28)12-21-23(22)33(15-31-21)10-8-19-6-2-3-9-29-19/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,30,35)(H,32,34)
• InChIKey: ZGJKSTJSHCIPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-[2-(2-pyridinyl)ethyl]-N-[3-(trifluoromethoxy)benzyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4492764
• LogD (pH = 7.4): 3.77069
• Log P: 3.7760768
• 摩尔折射率: 123.0191 cm^3
• 极化性: 47.74525 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.94
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8