N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 756106
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H20N2O4S/c1-19(17(20)13-7-9-24(21,22)11-13)10-12-5-6-15(23-2)16-14(12)4-3-8-18-16/h3-6,8,13H,7,9-11H2,1-2H3
• InChIKey: DDAWBFBWHVYKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyltetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15228674
• LogD (pH = 7.4): 0.15271667
• Log P: 0.15272215
• 摩尔折射率: 90.6066 cm^3
• 极化性: 37.008366 Å^3
• 极化表面积: 76.57 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: -0.46
• LOG S: -2.66
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 4