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

• ChemBase编号: 319939
• 分子式: C26H24F3N5O2
• 平均质量: 495.4962696
• 单一同位素质量: 495.18820969
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCc3c(C(F)(F)F)cccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O2/c1-17(35)33-23-15-19(25(36)31-12-9-18-6-2-3-8-21(18)26(27,28)29)14-22-24(23)34(16-32-22)13-10-20-7-4-5-11-30-20/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,31,36)(H,33,35)
• InChIKey: CXMIEAOCIVIWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.22

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.443859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1840935
• LogD (pH = 7.4): 3.5060785
• Log P: 3.5114748
• 摩尔折射率: 130.6775 cm^3
• 极化性: 48.83816 Å^3
• 极化表面积: 88.91 Å^2