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

• ChemBase编号: 674284
• 分子式: C18H19F3N2OS
• 平均质量: 368.4164696
• 单一同位素质量: 368.1170189
• SMILES: N1(C(=O)CCN(Cc2cscc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1ccsc1
• InChI: InChI=1S/C18H19F3N2OS/c19-18(20,21)16-4-2-1-3-15(16)12-23-9-8-22(7-5-17(23)24)11-14-6-10-25-13-14/h1-4,6,10,13H,5,7-9,11-12H2
• InChIKey: HSIJOFAXCVSVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(thiophen-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3-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): 1.5927485
• LogD (pH = 7.4): 3.183575
• Log P: 3.4812868
• 摩尔折射率: 92.7234 cm^3
• 极化性: 34.522488 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: -2.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4