5,6-dimethoxy-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 863905
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1c(onc1Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C1OCCC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N3O5/c1-23-13-6-5-12-11(16(13)24-2)7-8-21(18(12)22)10-15-19-17(26-20-15)14-4-3-9-25-14/h5-8,14H,3-4,9-10H2,1-2H3
• InChIKey: YLCAUSRDIMMJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}isoquinolin-1-one
• 别名: 5,6-dimethoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8897742
• LogD (pH = 7.4): 1.8897742
• Log P: 1.8897742
• 摩尔折射率: 94.1787 cm^3
• 极化性: 34.952995 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5