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

• ChemBase编号: 412177
• 分子式: C25H22ClFN4O3
• 平均质量: 480.9185832
• 单一同位素质量: 480.13644648
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1ccc(cc1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H22ClFN4O3/c1-34-14-23(32)30-20-10-21(25(33)28-12-16-2-6-18(26)7-3-16)24-22(11-20)29-15-31(24)13-17-4-8-19(27)9-5-17/h2-11,15H,12-14H2,1H3,(H,28,33)(H,30,32)
• InChIKey: NLBLQIWQOKRVOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7519178
• LogD (pH = 7.4): 3.8158758
• Log P: 3.8167782
• 摩尔折射率: 129.4031 cm^3
• 极化性: 49.221493 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.75
• LOG S: -7.16
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7