3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 628217
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCN(CCC1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H23N3OS/c1-19-6-3-7-20(9-8-19)12-14-10-13-4-5-15(22-2)11-16(13)18-17(14)21/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,18,21)
• InChIKey: ZZPUWXTXLUXBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4860626
• LogD (pH = 7.4): 0.067828834
• Log P: 1.9559647
• 摩尔折射率: 96.8122 cm^3
• 极化性: 36.257263 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3