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

• ChemBase编号: 344912
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCC(=O)NCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCNC(=O)CC1
• InChI: InChI=1S/C16H19N3OS/c1-11-9-15(19-7-5-16(20)17-6-8-19)18-14-10-12(21-2)3-4-13(11)14/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
• InChIKey: UUCPKMIFWOKZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2853365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.185635
• LogD (pH = 7.4): 2.9090233
• Log P: 2.935245
• 摩尔折射率: 88.0554 cm^3
• 极化性: 34.420006 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2