3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

• ChemBase编号: 741717
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(oc(NC(=O)c2cc(CN(CC(=C)C)C)ccc2)nn1)C(F)(F)F
• Canonical SMILES: CC(=C)CN(Cc1cccc(c1)C(=O)Nc1nnc(o1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N4O2/c1-10(2)8-23(3)9-11-5-4-6-12(7-11)13(24)20-15-22-21-14(25-15)16(17,18)19/h4-7H,1,8-9H2,2-3H3,(H,20,22,24)
• InChIKey: OPFRKXZRKQMPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
• IUPAC传统名: 3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
• 别名: 3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 10.073129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30542818
• LogD (pH = 7.4): 2.0775254
• Log P: 2.807303
• 摩尔折射率: 89.4287 cm^3
• 极化性: 31.57044 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: 3.28
• LOG S: -4.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6