1-(3-methylthiophene-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 325628
• 分子式: C19H19F3N2O2S
• 平均质量: 396.4265696
• 单一同位素质量: 396.11193352
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)C(=O)c1sccc1C
• InChI: InChI=1S/C19H19F3N2O2S/c1-13-7-11-27-17(13)18(26)23-8-6-16(25)24(10-9-23)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,7,11H,6,8-10,12H2,1H3
• InChIKey: XCCOZKSUAITBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylthiophene-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-methylthiophene-2-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(3-methyl-2-thienyl)carbonyl]-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): 3.4837432
• LogD (pH = 7.4): 3.4837432
• Log P: 3.4837432
• 摩尔折射率: 97.8778 cm^3
• 极化性: 35.87238 Å^3
• 极化表面积: 40.62 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: 3.5
• LOG S: -3.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3