4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 649687
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: S1(=O)(=O)CCN(Cc2c(=O)[nH]c3c(c2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H18N2O3S/c1-11-2-3-12-9-13(15(18)16-14(12)8-11)10-17-4-6-21(19,20)7-5-17/h2-3,8-9H,4-7,10H2,1H3,(H,16,18)
• InChIKey: GAWQEWBEASNQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5930316
• LogD (pH = 7.4): 0.5944283
• Log P: 0.5944464
• 摩尔折射率: 83.7808 cm^3
• 极化性: 32.106068 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.21
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 2