2-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 742661
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccncc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N4O/c1-15-6-2-3-7-17(15)22(16-10-12-23-13-11-16)26-21(27)14-20-24-18-8-4-5-9-19(18)25-20/h2-13,22H,14H2,1H3,(H,24,25)(H,26,27)
• InChIKey: MCYHYZJCVXFLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.62372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2235205
• LogD (pH = 7.4): 3.491618
• Log P: 3.495993
• 摩尔折射率: 104.2519 cm^3
• 极化性: 41.46164 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5