5,6-dimethoxy-2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 326282
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CCSCC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CCSCC1
• InChI: InChI=1S/C17H20N2O4S/c1-22-14-4-3-13-12(16(14)23-2)5-6-19(17(13)21)11-15(20)18-7-9-24-10-8-18/h3-6H,7-11H2,1-2H3
• InChIKey: ADBPVHJWDCRADW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278185
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7121149
• LogD (pH = 7.4): 0.7121149
• Log P: 0.7121149
• 摩尔折射率: 94.3192 cm^3
• 极化性: 35.61213 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4