3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 620607
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CC1OCCOC1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C17H22N2O3S/c1-19(10-14-11-21-5-6-22-14)9-13-7-12-3-4-15(23-2)8-16(12)18-17(13)20/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: IDRXEEMVURQWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3613405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63121796
• LogD (pH = 7.4): 1.1337487
• Log P: 1.8431765
• 摩尔折射率: 95.6849 cm^3
• 极化性: 36.10934 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5