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

• ChemBase编号: 573047
• 分子式: C21H23F3N2OS
• 平均质量: 408.4803296
• 单一同位素质量: 408.14831903
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2OS/c1-28-18-8-6-16(7-9-18)14-25-11-10-20(27)26(13-12-25)15-17-4-2-3-5-19(17)21(22,23)24/h2-9H,10-15H2,1H3
• InChIKey: CLTYZSDNJJOBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-(methylthio)benzyl]-4-[2-(trifluoromethyl)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): 2.652984
• LogD (pH = 7.4): 4.1268115
• Log P: 4.329062
• 摩尔折射率: 108.3765 cm^3
• 极化性: 40.653206 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4