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

• ChemBase编号: 438941
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCc1occc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1ccco1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O4/c1-32-14-22(30)28-18-11-20(24(31)26-9-8-19-3-2-10-33-19)23-21(12-18)27-15-29(23)13-16-4-6-17(25)7-5-16/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,26,31)(H,28,30)
• InChIKey: RGRLLQUBHNLDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3723135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.267571
• LogD (pH = 7.4): 2.3320298
• Log P: 2.3329399
• 摩尔折射率: 121.8546 cm^3
• 极化性: 46.076633 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.04
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8