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

• ChemBase编号: 679832
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)CSC)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C15H22N2OS/c1-13-6-3-4-7-14(13)16-8-5-9-17(11-10-16)15(18)12-19-2/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: NTBIDNQIYCOVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-(2-methylphenyl)-4-[(methylthio)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2153368
• LogD (pH = 7.4): 2.340407
• Log P: 2.3422594
• 摩尔折射率: 83.1947 cm^3
• 极化性: 31.508677 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3