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

• ChemBase编号: 468301
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1nc2c(n1C)cccc2)N(C)C
• InChI: InChI=1S/C20H23FN4O/c1-24(2)19(14-7-6-8-15(21)13-14)20(26)22-12-11-18-23-16-9-4-5-10-17(16)25(18)3/h4-10,13,19H,11-12H2,1-3H3,(H,22,26)
• InChIKey: LHPPROVVJZJOHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1147023
• LogD (pH = 7.4): 2.585255
• Log P: 2.708604
• 摩尔折射率: 99.8121 cm^3
• 极化性: 39.42711 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6