2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 567995
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1CCNC(=O)C(c1ccc(cc1)F)N(C)C)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H21FN4O2/c1-25(2)18(14-8-10-16(21)11-9-14)19(26)22-13-12-17-23-20(27-24-17)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3,(H,22,26)
• InChIKey: JMBPWRBGXCSDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.45689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9289396
• LogD (pH = 7.4): 3.3037589
• Log P: 3.4535
• 摩尔折射率: 111.9063 cm^3
• 极化性: 38.74893 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7