methyl[(pentafluorophenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 333387
• 分子式: C18H13F5N2
• 平均质量: 352.301236
• 单一同位素质量: 352.09988953
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)CN(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: CN(Cc1c(F)c(F)c(c(c1F)F)F)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H13F5N2/c1-25(8-10-4-5-13-11(7-10)3-2-6-24-13)9-12-14(19)16(21)18(23)17(22)15(12)20/h2-7H,8-9H2,1H3
• InChIKey: NKOBNUCACGDQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(pentafluorophenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(pentafluorophenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-(pentafluorophenyl)-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9296885
• LogD (pH = 7.4): 4.4956894
• Log P: 4.51028
• 摩尔折射率: 84.2166 cm^3
• 极化性: 32.005974 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.09
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4