3-methoxy-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 671880
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1c(noc1c1ccc(cc1)C)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C16H15N3O3/c1-11-5-7-12(8-6-11)15-17-14(18-22-15)10-19-9-3-4-13(21-2)16(19)20/h3-9H,10H2,1-2H3
• InChIKey: LCANQCACQVKYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-one
• 别名: 3-methoxy-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8613338
• LogD (pH = 7.4): 2.8613338
• Log P: 2.8613338
• 摩尔折射率: 94.5428 cm^3
• 极化性: 31.066628 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4