2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 484024
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1c([nH]c2c1cc(cc2)C)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H23FN4O/c1-13-7-8-16-17(11-13)24-18(23-16)9-10-22-20(26)19(25(2)3)14-5-4-6-15(21)12-14/h4-8,11-12,19H,9-10H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YJQNQRGMFPXOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.075352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1395494
• LogD (pH = 7.4): 2.867591
• Log P: 2.9983494
• 摩尔折射率: 99.9566 cm^3
• 极化性: 39.428432 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: 3.1
• LOG S: -4.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6