2-(4-acetyl-1,4-diazepan-1-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase编号: 675771
• 分子式: C16H19F3N2O4
• 平均质量: 360.3282696
• 单一同位素质量: 360.12969176
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(OC(F)(F)F)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1ccccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H19F3N2O4/c1-11(22)20-7-4-8-21(10-9-20)14(15(23)24)12-5-2-3-6-13(12)25-16(17,18)19/h2-3,5-6,14H,4,7-10H2,1H3,(H,23,24)
• InChIKey: YOIPUPNCZWKQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)[2-(trifluoromethoxy)phenyl]acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)[2-(trifluoromethoxy)phenyl]acetic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -6.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.41327658
• LogD (pH = 7.4): -0.78305143
• Log P: -0.40548244
• 摩尔折射率: 78.6876 cm^3
• 极化性: 31.3877 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.4346586
• 质子受体: 5
• 质子供体: 1