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

• ChemBase编号: 390792
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)CCN(C(=O)CC)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC(=O)N1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-14(22)20-7-6-15(23)21(9-8-20)11-12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: GRYPMXMUIRNFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propanoyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-propanoyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-propionyl-4-[3-(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): 1.9038018
• LogD (pH = 7.4): 1.9038019
• Log P: 1.9038019
• 摩尔折射率: 79.9031 cm^3
• 极化性: 29.7272 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: 2.17
• LOG S: -1.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2