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

• ChemBase编号: 326836
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccc(F)cc1)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H24FN5O2/c1-17(32)29-23-14-19(25(33)30(2)15-18-6-8-20(26)9-7-18)13-22-24(23)31(16-28-22)12-10-21-5-3-4-11-27-21/h3-9,11,13-14,16H,10,12,15H2,1-2H3,(H,29,32)
• InChIKey: KTOJYWSBIPTKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-[(4-fluorophenyl)methyl]-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(4-fluorophenyl)methyl]-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(4-fluorobenzyl)-N-methyl-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.387066
• LogD (pH = 7.4): 2.705998
• Log P: 2.7113433
• 摩尔折射率: 125.0619 cm^3
• 极化性: 47.508793 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.95
• LOG S: -5.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7