[(4-fluorophenyl)methyl](methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 729728
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: c1(c(c(CN(Cc2ccc(F)cc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FNO3/c1-20(11-13-5-8-15(19)9-6-13)12-14-7-10-16(21-2)18(23-4)17(14)22-3/h5-10H,11-12H2,1-4H3
• InChIKey: AZCONBRGBDCTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: (4-fluorobenzyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3872782
• LogD (pH = 7.4): 2.9937608
• Log P: 3.3088038
• 摩尔折射率: 88.8193 cm^3
• 极化性: 34.177334 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.0
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4