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

• ChemBase编号: 386155
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1c(onc1Cn1c(=O)c2c(cc1)cccc2)C1OCCC1
• Canonical SMILES: O=c1n(ccc2c1cccc2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H15N3O3/c20-16-12-5-2-1-4-11(12)7-8-19(16)10-14-17-15(22-18-14)13-6-3-9-21-13/h1-2,4-5,7-8,13H,3,6,9-10H2
• InChIKey: NPDHOHPDLKAIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}isoquinolin-1-one
• 别名: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-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): 2.2819426
• LogD (pH = 7.4): 2.2819426
• Log P: 2.2819426
• 摩尔折射率: 81.2523 cm^3
• 极化性: 29.856937 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.2
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3