3-cyano-5-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 677079
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: n1c(noc1CN(C(=O)c1cc(C#N)cc(c1)F)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cc(F)cc(c1)C#N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H15FN4O2/c1-2-8-25(20(26)16-9-14(12-22)10-17(21)11-16)13-18-23-19(24-27-18)15-6-4-3-5-7-15/h2-7,9-11H,1,8,13H2
• InChIKey: RKRZDAZSMXXWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-cyano-5-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0214806
• LogD (pH = 7.4): 4.0214806
• Log P: 4.0214806
• 摩尔折射率: 109.9973 cm^3
• 极化性: 36.77027 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.5
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6