4-(prop-2-en-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 668025
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-8-21-11-10-20(9-7-15(21)22)12-13-3-5-14(6-4-13)23-16(17,18)19/h2-6H,1,7-12H2
• InChIKey: HPRVLSRATDURAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(prop-2-en-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-allyl-1-[4-(trifluoromethoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6598466
• LogD (pH = 7.4): 2.4335022
• Log P: 3.2608845
• 摩尔折射率: 77.2643 cm^3
• 极化性: 30.437479 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5