2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 427712
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: n1(c(=O)c2c(cc1)cccc2)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C14H13N3O3/c1-19-9-12-15-13(20-16-12)8-17-7-6-10-4-2-3-5-11(10)14(17)18/h2-7H,8-9H2,1H3
• InChIKey: NCFQQKXUSINABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}isoquinolin-1-one
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7321573
• LogD (pH = 7.4): 1.7321573
• Log P: 1.7321573
• 摩尔折射率: 73.966 cm^3
• 极化性: 26.909475 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: 1.14
• LOG S: -2.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4