N-[(2,3-difluorophenyl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 318306
• 分子式: C26H24F2N4O3
• 平均质量: 478.4905664
• 单一同位素质量: 478.18164709
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cccc(c1F)F)CCc1ccccc1
• InChI: InChI=1S/C26H24F2N4O3/c1-35-15-23(33)31-19-12-20(26(34)29-14-18-8-5-9-21(27)24(18)28)25-22(13-19)30-16-32(25)11-10-17-6-3-2-4-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: MEFKPSAPGYCYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,3-difluorobenzyl)-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5743258
• LogD (pH = 7.4): 3.643119
• Log P: 3.6440966
• 摩尔折射率: 129.5697 cm^3
• 极化性: 48.783783 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -7.11
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8