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

• ChemBase编号: 429814
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1cc(CC(=O)N2CCC(=O)N(CC2)CCC)ccc1)(F)(F)F
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-2-7-21-9-10-22(8-6-15(21)23)16(24)12-13-4-3-5-14(11-13)17(18,19)20/h3-5,11H,2,6-10,12H2,1H3
• InChIKey: DDFADCUMOPNWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-propyl-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-propyl-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): 2.192463
• LogD (pH = 7.4): 2.1924632
• Log P: 2.1924632
• 摩尔折射率: 84.6581 cm^3
• 极化性: 31.543068 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: 2.93
• LOG S: -2.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2