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

• ChemBase编号: 384866
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(=O)NCCC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCNC(=O)C1
• InChI: InChI=1S/C16H19N3O2S/c1-22-13-4-3-11-7-12(16(21)18-14(11)8-13)9-19-6-2-5-17-15(20)10-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,20)(H,18,21)
• InChIKey: SJVFBWYZFBATDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49803185
• LogD (pH = 7.4): 0.73227006
• Log P: 0.8320369
• 摩尔折射率: 91.5966 cm^3
• 极化性: 34.09155 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.75
• LOG S: -2.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3