N-ethyl-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 768693
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(o1)C)C
• Canonical SMILES: CCN(C(=O)c1oc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C14H17N3O2/c1-4-17(9-12-5-7-15-8-6-12)14(18)13-10(2)16-11(3)19-13/h5-8H,4,9H2,1-3H3
• InChIKey: HFZLYDFVFIWDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-ethyl-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14157291
• LogD (pH = 7.4): 0.24955474
• Log P: 0.2511743
• 摩尔折射率: 71.7532 cm^3
• 极化性: 26.915613 Å^3
• 极化表面积: 59.23 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: 0
• Log P: -0.71
• LOG S: -0.49
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4