N-[(2,6-difluorophenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 342722
• 分子式: C24H21F2N5O2
• 平均质量: 449.4526464
• 单一同位素质量: 449.16633138
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3c(F)cccc3F)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H21F2N5O2/c1-15(32)30-22-12-16(24(33)28-13-18-19(25)6-4-7-20(18)26)11-21-23(22)31(14-29-21)10-8-17-5-2-3-9-27-17/h2-7,9,11-12,14H,8,10,13H2,1H3,(H,28,33)(H,30,32)
• InChIKey: SJWSEPGZIHAOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(2,6-difluorobenzyl)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.303591
• LogD (pH = 7.4): 2.6249826
• Log P: 2.6303692
• 摩尔折射率: 120.3816 cm^3
• 极化性: 45.35992 Å^3
• 极化表面积: 88.91 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: 3.35
• LOG S: -6.28
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7