N-[(3,5-dimethoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96121
• 分子式: C22H16F13NO3
• 平均质量: 589.3465816
• 单一同位素质量: 589.09226024
• SMILES: N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2ccccc2C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)cc(c1)OC
• InChI: InChI=1S/C22H16F13NO3/c1-38-12-7-11(8-13(9-12)39-2)10-36-16(37)14-5-3-4-6-15(14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-9H,10H2,1-2H3,(H,36,37)
• InChIKey: IVYYTHGYPJAPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide
• 别名: N1-(3,5-dimethoxybenzyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzamide

登记号

• MDL号: MFCD00179696
• PubChem SID: 162082770
• PubChem CID: 2780992

理论计算性质

• Acid pKa: 14.337513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.8377547
• LogD (pH = 7.4): 6.8377547
• Log P: 6.8377547
• 摩尔折射率: 106.8858 cm^3
• 极化性: 39.034275 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false