N,3,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 362870
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(c1c(onc1C)C)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)noc1C)C)c1cccnc1
• InChI: InChI=1S/C14H17N3O2/c1-9-13(11(3)19-16-9)14(18)17(4)10(2)12-6-5-7-15-8-12/h5-8,10H,1-4H3
• InChIKey: AGDCFCOQVPQMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: N,3,5-trimethyl-N-(1-pyridin-3-ylethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8212208
• LogD (pH = 7.4): 0.88913363
• Log P: 0.8900908
• 摩尔折射率: 72.9875 cm^3
• 极化性: 26.912302 Å^3
• 极化表面积: 59.23 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: 0
• Log P: -0.15
• LOG S: -0.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3