2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(thian-4-yl)acetamide

• ChemBase编号: 444949
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C19H24N2O4S/c1-20(13-7-10-26-11-8-13)17(22)12-21-9-6-14-15(19(21)23)4-5-16(24-2)18(14)25-3/h4-6,9,13H,7-8,10-12H2,1-3H3
• InChIKey: CWNNYUZHGMBBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-(thian-4-yl)acetamide
• IUPAC传统名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-(thian-4-yl)acetamide
• 别名: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.294008
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2036163
• LogD (pH = 7.4): 1.2036164
• Log P: 1.2036164
• 摩尔折射率: 103.4122 cm^3
• 极化性: 39.281197 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5