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

• ChemBase编号: 552480
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(noc1CN(C(=O)c1c(NC)cccc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1ccccc1NC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-3-13-24(20(25)16-11-7-8-12-17(16)21-2)14-18-22-19(23-26-18)15-9-5-4-6-10-15/h3-12,21H,1,13-14H2,2H3
• InChIKey: YFHGVBMTBDXDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-(methylamino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2-(methylamino)-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: 1
• LogD (pH = 5.5): 4.2267795
• LogD (pH = 7.4): 4.2275004
• Log P: 4.2275095
• 摩尔折射率: 114.2531 cm^3
• 极化性: 38.245033 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