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

• ChemBase编号: 387354
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC1CCCCCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1CCCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3/c1-33-15-23(31)28-20-12-21(25(32)29-19-6-4-2-3-5-7-19)24-22(13-20)27-16-30(24)14-17-8-10-18(26)11-9-17/h8-13,16,19H,2-7,14-15H2,1H3,(H,28,31)(H,29,32)
• InChIKey: LJLKYRNTBVKYFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6670983
• LogD (pH = 7.4): 3.731195
• Log P: 3.7320995
• 摩尔折射率: 125.6009 cm^3
• 极化性: 48.072205 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -6.54
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6