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

• ChemBase编号: 853857
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-3-13-21-17-12-8-7-11-16(17)20(25)24(2)14-18-22-19(26-23-18)15-9-5-4-6-10-15/h3-12,21H,1,13-14H2,2H3
• InChIKey: PTSNYOHJVPALMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.926653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.226971
• LogD (pH = 7.4): 4.227503
• Log P: 4.2275095
• 摩尔折射率: 114.1273 cm^3
• 极化性: 38.246357 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.36
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7