N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 547210
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1ccccc1C(C(=O)NCCc1nc2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C20H24N4O/c1-14-8-4-5-9-15(14)19(24(2)3)20(25)21-13-12-18-22-16-10-6-7-11-17(16)23-18/h4-11,19H,12-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: MJWMMLSNZOJHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7296475
• LogD (pH = 7.4): 2.5485156
• Log P: 2.8556476
• 摩尔折射率: 99.7402 cm^3
• 极化性: 39.82434 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6