2-cyano-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 488011
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: C(=O)(N(Cc1cc(no1)c1ccncc1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H14N4O2/c1-22(18(23)16-5-3-2-4-14(16)11-19)12-15-10-17(21-24-15)13-6-8-20-9-7-13/h2-10H,12H2,1H3
• InChIKey: KALYJIOVOILRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-cyano-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 2-cyano-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9469637
• LogD (pH = 7.4): 1.9516966
• Log P: 1.9517573
• 摩尔折射率: 89.1908 cm^3
• 极化性: 34.303226 Å^3

Provided by Chembridge

• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.67