2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 324651
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)c1ccccc1C)O
• InChI: InChI=1S/C17H26N2O2S/c1-14-6-3-4-7-15(14)18-9-5-10-19(12-11-18)17(21)16(20)8-13-22-2/h3-4,6-7,16,20H,5,8-13H2,1-2H3
• InChIKey: NWUWBOCIGZAYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.1444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0047295
• LogD (pH = 7.4): 2.1297765
• Log P: 2.1316292
• 摩尔折射率: 93.9993 cm^3
• 极化性: 35.806877 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5