4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 646873
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S1(=O)(=O)CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H18N2O3S/c1-11-2-3-14-13(8-11)15(18)9-12(16-14)10-17-4-6-21(19,20)7-5-17/h2-3,8-9H,4-7,10H2,1H3,(H,16,18)
• InChIKey: HNOBIFAMCPBXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-[(1,1-dioxidothiomorpholin-4-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.241915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0236778
• LogD (pH = 7.4): 1.0233642
• Log P: 1.023982
• 摩尔折射率: 80.6237 cm^3
• 极化性: 33.480907 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.45
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2