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

• ChemBase编号: 747744
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1(c(=O)c2c(cc1)cccc2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N3O3/c1-20-9-7-13-16-14(21-17-13)10-18-8-6-11-4-2-3-5-12(11)15(18)19/h2-6,8H,7,9-10H2,1H3
• InChIKey: CHRSXKRBZHWDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}isoquinolin-1-one
• 别名: 2-{[3-(2-methoxyethyl)-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): 1.9229376
• LogD (pH = 7.4): 1.9229376
• Log P: 1.9229376
• 摩尔折射率: 78.6654 cm^3
• 极化性: 28.667067 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5