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

• ChemBase编号: 618597
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(noc1Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N3O4/c1-10(2)16-18-14(24-19-16)9-20-8-7-11-12(17(20)21)5-6-13(22-3)15(11)23-4/h5-8,10H,9H2,1-4H3
• InChIKey: SKLQLPAIDXJTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7551904
• LogD (pH = 7.4): 2.7551904
• Log P: 2.7551904
• 摩尔折射率: 89.6404 cm^3
• 极化性: 33.03004 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5