N-[5-(dimethyl-1,2-oxazol-4-yl)pyridin-2-yl]cyclopropanecarboxamide

• ChemBase编号: 359046
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c(onc1C)C)c1cnc(NC(=O)C2CC2)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cn1)c1c(C)noc1C
• InChI: InChI=1S/C14H15N3O2/c1-8-13(9(2)19-17-8)11-5-6-12(15-7-11)16-14(18)10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H,15,16,18)
• InChIKey: WOOQKIYEHVONDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethyl-1,2-oxazol-4-yl)pyridin-2-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[5-(dimethyl-1,2-oxazol-4-yl)pyridin-2-yl]cyclopropanecarboxamide
• 别名: N-[5-(3,5-dimethylisoxazol-4-yl)pyridin-2-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.996185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7073529
• LogD (pH = 7.4): 1.7101928
• Log P: 1.7102398
• 摩尔折射率: 72.7962 cm^3
• 极化性: 27.728941 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.83
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3