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

• ChemBase编号: 655748
• 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)CN1C(C(=O)NCC1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCNC(=O)C1C
• InChI: InChI=1S/C16H19N3O2S/c1-10-15(20)17-5-6-19(10)9-12-7-11-3-4-13(22-2)8-14(11)18-16(12)21/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: RUXRRIYBQVENOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65580374
• LogD (pH = 7.4): 1.3202958
• Log P: 1.3408414
• 摩尔折射率: 91.2251 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: 0.89
• LOG S: -2.27
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3