2-methyl-N-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 752845
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c(onc1C)c1ccc(CNC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C14H17N3O2/c1-9(2)13(18)15-8-11-4-6-12(7-5-11)14-16-10(3)17-19-14/h4-7,9H,8H2,1-3H3,(H,15,18)
• InChIKey: BVWPHSQFMDVNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl}propanamide
• 别名: 2-methyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.196964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.552081
• LogD (pH = 7.4): 2.5520816
• Log P: 2.5520816
• 摩尔折射率: 83.5187 cm^3
• 极化性: 27.890347 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.38
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4