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

• ChemBase编号: 758354
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)Cc1onc(c1)CC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1onc(c1)CC
• InChI: InChI=1S/C17H18N2O4/c1-4-11-9-12(23-18-11)10-19-8-7-13-14(17(19)20)5-6-15(21-2)16(13)22-3/h5-9H,4,10H2,1-3H3
• InChIKey: PRDCGXIRUHGUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(3-ethylisoxazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0734856
• LogD (pH = 7.4): 2.073489
• Log P: 2.073489
• 摩尔折射率: 86.4094 cm^3
• 极化性: 32.03737 Å^3
• 极化表面积: 64.8 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: 2.58
• LOG S: -3.7
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5