5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 649581
• 分子式: C23H20F3N5O4
• 平均质量: 487.4312096
• 单一同位素质量: 487.14673881
• SMILES: n1(c(nc2c1c(C(=O)NC(C(F)(F)F)c1occc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(C(F)(F)F)c1ccco1)C)c1ccncc1
• InChI: InChI=1S/C23H20F3N5O4/c1-31-19-15(22(33)30-20(23(24,25)26)17-4-3-9-35-17)10-14(28-18(32)12-34-2)11-16(19)29-21(31)13-5-7-27-8-6-13/h3-11,20H,12H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: TZNWGAFIMMIZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.065618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1924934
• LogD (pH = 7.4): 2.2190948
• Log P: 2.227766
• 摩尔折射率: 130.2252 cm^3
• 极化性: 45.444927 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.78
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 6