5,6-dimethoxy-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 469895
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1nc(oc1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H16N2O4/c1-10-17-11(9-22-10)8-18-7-6-12-13(16(18)19)4-5-14(20-2)15(12)21-3/h4-7,9H,8H2,1-3H3
• InChIKey: ABPQPLKRZALJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(2-methyl-1,3-oxazol-4-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(2-methyl-1,3-oxazol-4-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): 1.1033978
• LogD (pH = 7.4): 1.1034635
• Log P: 1.1034644
• 摩尔折射率: 80.4994 cm^3
• 极化性: 30.20412 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4