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

• ChemBase编号: 409072
• 分子式: C23H20F3N5O3
• 平均质量: 471.4318096
• 单一同位素质量: 471.15182419
• SMILES: C(NC(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)(C(F)(F)F)c1occc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C23H20F3N5O3/c1-14(32)29-18-12-15(22(33)30-21(23(24,25)26)19-6-4-10-34-19)11-17-20(18)31(13-28-17)9-7-16-5-2-3-8-27-16/h2-6,8,10-13,21H,7,9H2,1H3,(H,29,32)(H,30,33)
• InChIKey: QFABEALGHCADGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9547205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0947132
• LogD (pH = 7.4): 2.4040933
• Log P: 2.4200752
• 摩尔折射率: 117.46 cm^3
• 极化性: 43.995415 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -6.21
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7