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

• ChemBase编号: 854743
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: C(c1cc(CC(=O)N2CCC(=O)N(CC2)CC=C)ccc1)(F)(F)F
• Canonical SMILES: C=CCN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/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/h2-5,11H,1,6-10,12H2
• InChIKey: VMTFPXUVFUNDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(prop-2-en-1-yl)-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-allyl-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): 2.0443826
• LogD (pH = 7.4): 2.0443826
• Log P: 2.0443826
• 摩尔折射率: 84.5482 cm^3
• 极化性: 31.290817 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: 2.42
• LOG S: -2.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4