5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 656071
• 分子式: C15H18FN5O3
• 平均质量: 335.3335232
• 单一同位素质量: 335.13936768
• SMILES: c1(nc(on1)CNC(=O)C(c1cc(F)ccc1)N(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C15H18FN5O3/c1-17-15(23)13-19-11(24-20-13)8-18-14(22)12(21(2)3)9-5-4-6-10(16)7-9/h4-7,12H,8H2,1-3H3,(H,17,23)(H,18,22)
• InChIKey: QUGNOFFGGLCBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[(dimethylamino)(3-fluorophenyl)acetyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.411113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8000518
• LogD (pH = 7.4): 0.4984764
• Log P: 0.6190248
• 摩尔折射率: 85.5576 cm^3
• 极化性: 31.479994 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.14
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6