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

• ChemBase编号: 603686
• 分子式: C21H21F3N2O2S
• 平均质量: 422.4638496
• 单一同位素质量: 422.12758358
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O2S/c1-29-18-9-5-3-7-16(18)20(28)25-11-10-19(27)26(13-12-25)14-15-6-2-4-8-17(15)21(22,23)24/h2-9H,10-14H2,1H3
• InChIKey: GUCQONLJFZTYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(methylsulfanyl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[2-(methylthio)benzoyl]-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): 3.6856575
• LogD (pH = 7.4): 3.6856575
• Log P: 3.6856575
• 摩尔折射率: 108.7056 cm^3
• 极化性: 40.21127 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.79
• LOG S: -3.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3