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

• ChemBase编号: 636181
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c(CN(Cc2ccc(cc2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25NO3/c1-14-6-8-15(9-7-14)12-20(2)13-16-10-11-17(21-3)19(23-5)18(16)22-4/h6-11H,12-13H2,1-5H3
• InChIKey: YTHRLEQWDPBLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methylphenyl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(4-methylphenyl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(4-methylphenyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4328128
• LogD (pH = 7.4): 3.1561775
• Log P: 3.6795232
• 摩尔折射率: 93.6441 cm^3
• 极化性: 36.29545 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: 3.54
• LOG S: -2.23
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4