4-ethyl-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 592083
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(c1cc(CC(=O)N2CCC(=O)N(CC2)CC)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-20-8-9-21(7-6-14(20)22)15(23)11-12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: AIOZXLBGNCYPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-ethyl-1-{[3-(trifluoromethyl)phenyl]acetyl}-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): 1.6699406
• LogD (pH = 7.4): 1.6699407
• Log P: 1.6699407
• 摩尔折射率: 80.1341 cm^3
• 极化性: 29.728088 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: 2.4
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2