2-(dimethylamino)-2-(3-fluorophenyl)-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 503563
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: n1c(noc1CCOC)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C16H21FN4O3/c1-21(2)15(11-5-4-6-12(17)9-11)16(22)18-10-13-19-14(24-20-13)7-8-23-3/h4-6,9,15H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: IIQUHPULVPNJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03849811
• LogD (pH = 7.4): 1.2600774
• Log P: 1.3805907
• 摩尔折射率: 87.6988 cm^3
• 极化性: 32.86282 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.63
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8