3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 441159
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(=O)NCC1C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H21N3O2S/c1-11-9-18-16(21)5-6-20(11)10-13-7-12-3-4-14(23-2)8-15(12)19-17(13)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: KVFDNBRRCZXUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.306488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.192359
• LogD (pH = 7.4): 0.5816286
• Log P: 1.4256649
• 摩尔折射率: 95.8494 cm^3
• 极化性: 35.931705 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: 1.06
• LOG S: -2.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3