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

• ChemBase编号: 728699
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1c(onc1C)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)Cc1onc(n1)C
• InChI: InChI=1S/C14H15N3O2/c1-9-15-13(19-17-9)8-10-2-6-12(7-3-10)16-14(18)11-4-5-11/h2-3,6-7,11H,4-5,8H2,1H3,(H,16,18)
• InChIKey: ALBMUQPQXZPXIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3650663
• LogD (pH = 7.4): 2.3650665
• Log P: 2.3650668
• 摩尔折射率: 72.7233 cm^3
• 极化性: 26.40813 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: 0.97
• LOG S: -1.91
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4