7-methoxy-3-{[methyl(thian-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 672283
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(C1CCSCC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H22N2O2S/c1-19(14-5-7-22-8-6-14)11-13-9-12-3-4-15(21-2)10-16(12)18-17(13)20/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,18,20)
• InChIKey: CDRYZJJOOPXVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[methyl(thian-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[methyl(thian-4-yl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.195734
• LogD (pH = 7.4): 0.2578222
• Log P: 2.115657
• 摩尔折射率: 94.0541 cm^3
• 极化性: 35.416637 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.96
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4