3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 718945
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)CC(N(Cc2c(=O)[nH]c3c(c2)cc(cc3)OC)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C17H22N2O5S/c1-24-15-2-3-16-12(9-15)8-13(17(21)18-16)10-19(5-6-20)14-4-7-25(22,23)11-14/h2-3,8-9,14,20H,4-7,10-11H2,1H3,(H,18,21)
• InChIKey: BHZWWNMNEDQOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)(2-hydroxyethyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.059613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.522466
• LogD (pH = 7.4): -0.68128085
• Log P: -0.6470215
• 摩尔折射率: 96.4443 cm^3
• 极化性: 37.201805 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.26
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 6