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

• ChemBase编号: 513157
• 分子式: C18H19F3N2OS
• 平均质量: 368.4164696
• 单一同位素质量: 368.1170189
• SMILES: N1(C(=O)CCN(Cc2sccc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C18H19F3N2OS/c19-18(20,21)16-6-2-1-4-14(16)12-23-10-9-22(8-7-17(23)24)13-15-5-3-11-25-15/h1-6,11H,7-10,12-13H2
• InChIKey: SOPMNECAKOCPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2-thienylmethyl)-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): 1.4945191
• LogD (pH = 7.4): 3.1801736
• Log P: 3.6137261
• 摩尔折射率: 92.5075 cm^3
• 极化性: 34.52496 Å^3
• 极化表面积: 23.55 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: 3.99
• LOG S: -2.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4