N-[2-(3-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 352648
• 分子式: C26H24F2N4O3
• 平均质量: 478.4905664
• 单一同位素质量: 478.18164709
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1cccc(c1)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H24F2N4O3/c1-35-15-24(33)31-21-12-22(26(34)29-10-9-17-3-2-4-20(28)11-17)25-23(13-21)30-16-32(25)14-18-5-7-19(27)8-6-18/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: XYSBBJODUKUCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5787208
• LogD (pH = 7.4): 3.6431863
• Log P: 3.6440966
• 摩尔折射率: 129.5697 cm^3
• 极化性: 48.863205 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: 4.3
• LOG S: -7.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8