5,6-dimethoxy-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 624529
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C18H17NO6/c1-22-15-5-4-13-12(17(15)24-3)6-7-19(18(13)21)9-11-8-14(20)16(23-2)10-25-11/h4-8,10H,9H2,1-3H3
• InChIKey: HLCXPGICNZXPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(5-methoxy-4-oxopyran-2-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(5-methoxy-4-oxo-4H-pyran-2-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): 1.3634857
• LogD (pH = 7.4): 1.3634857
• Log P: 1.3634857
• 摩尔折射率: 93.0145 cm^3
• 极化性: 34.18171 Å^3
• 极化表面积: 74.3 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: 1.97
• LOG S: -3.39
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5