4-[2-(4-fluorophenoxy)ethyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 680167
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(SC)cc1)CCOc1ccc(F)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(C(=O)CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-27-20-8-2-17(3-9-20)16-23-11-10-21(25)24(13-12-23)14-15-26-19-6-4-18(22)5-7-19/h2-9H,10-16H2,1H3
• InChIKey: SOMXPTJYCICTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[4-(methylthio)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1689669
• LogD (pH = 7.4): 2.9142342
• Log P: 3.5134919
• 摩尔折射率: 108.5588 cm^3
• 极化性: 41.870132 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -2.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6