N-[(2,6-difluoro-3-methylphenyl)methyl]-1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 755279
• 分子式: C26H25F2N5O3
• 平均质量: 493.5052064
• 单一同位素质量: 493.19254613
• SMILES: c1(n(c2c(C(=O)NCc3c(c(ccc3F)C)F)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c(F)ccc(c1F)C)CC)c1cccnc1
• InChI: InChI=1S/C26H25F2N5O3/c1-4-33-24-18(26(35)30-13-19-20(27)8-7-15(2)23(19)28)10-17(31-22(34)14-36-3)11-21(24)32-25(33)16-6-5-9-29-12-16/h5-12H,4,13-14H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: SFFIEPFPNAFXPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.282008
• LogD (pH = 7.4): 3.3079445
• Log P: 3.3082893
• 摩尔折射率: 142.9366 cm^3
• 极化性: 50.406113 Å^3
• 极化表面积: 98.14 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: 4.1
• LOG S: -6.34
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6