1-[2,4-bis(trifluoromethyl)benzoyl]azepan-3-amine

• ChemBase编号: 694285
• 分子式: C15H16F6N2O
• 平均质量: 354.2907592
• 单一同位素质量: 354.11668246
• SMILES: C(=O)(N1CC(N)CCCC1)c1c(C(F)(F)F)cc(C(F)(F)F)cc1
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H16F6N2O/c16-14(17,18)9-4-5-11(12(7-9)15(19,20)21)13(24)23-6-2-1-3-10(22)8-23/h4-5,7,10H,1-3,6,8,22H2
• InChIKey: VQQLJPHFGMXVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(trifluoromethyl)benzoyl]azepan-3-amine
• IUPAC传统名: 1-[2,4-bis(trifluoromethyl)benzoyl]azepan-3-amine
• 别名: 1-[2,4-bis(trifluoromethyl)benzoyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16051707
• LogD (pH = 7.4): 1.1610117
• Log P: 3.1400845
• 摩尔折射率: 76.6392 cm^3
• 极化性: 27.550772 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3