5,6-dimethoxy-2-[(4-methoxypyridin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 387303
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C18H18N2O4/c1-22-13-6-8-19-12(10-13)11-20-9-7-14-15(18(20)21)4-5-16(23-2)17(14)24-3/h4-10H,11H2,1-3H3
• InChIKey: DCFPRISGBIMQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(4-methoxypyridin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(4-methoxypyridin-2-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(4-methoxypyridin-2-yl)methyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3603576
• LogD (pH = 7.4): 1.6574807
• Log P: 1.6631646
• 摩尔折射率: 89.6556 cm^3
• 极化性: 34.047016 Å^3
• 极化表面积: 60.89 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: 2.51
• LOG S: -3.72
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 5