4-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 783064
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(SC)cc1)CC
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)CC
• InChI: InChI=1S/C15H22N2OS/c1-3-17-11-10-16(9-8-15(17)18)12-13-4-6-14(19-2)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: VDUNBZGZRLKTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[4-(methylthio)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.42416048
• LogD (pH = 7.4): 1.3441198
• Log P: 2.0835483
• 摩尔折射率: 82.5388 cm^3
• 极化性: 31.952728 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2