3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 719280
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cc2ccc(cc2[nH]c1=O)SC)C
• InChI: InChI=1S/C19H26N2O3S/c1-21(12-19(13-22)5-7-24-8-6-19)11-15-9-14-3-4-16(25-2)10-17(14)20-18(15)23/h3-4,9-10,22H,5-8,11-13H2,1-2H3,(H,20,23)
• InChIKey: KQCJMKMTNRNKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.352836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5035266
• LogD (pH = 7.4): 0.18029144
• Log P: 1.5679018
• 摩尔折射率: 105.363 cm^3
• 极化性: 39.717693 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6