methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate

• ChemBase编号: 96563
• 分子式: C18H24F3NO4
• 平均质量: 375.3826696
• 单一同位素质量: 375.16574291
• SMILES: N(c1ccc(cc1)OC(F)(F)F)(C(=O)CCCCCCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCCCCCC(=O)N(c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C18H24F3NO4/c1-22(14-10-12-15(13-11-14)26-18(19,20)21)16(23)8-6-4-3-5-7-9-17(24)25-2/h10-13H,3-9H2,1-2H3
• InChIKey: HIVBSJSFXXALFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate
• IUPAC传统名: methyl 8-{methyl[4-(trifluoromethoxy)phenyl]carbamoyl}octanoate
• 别名: methyl 9-[methyl-4-(trifluoromethoxy)anilino]-9-oxononanoate

登记号

• MDL号: MFCD01571114
• PubChem SID: 162083212
• PubChem CID: 2781721

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6997337
• LogD (pH = 7.4): 4.6997337
• Log P: 4.6997337
• 摩尔折射率: 85.7746 cm^3
• 极化性: 34.403545 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true