{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 515342
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N(C(c1ccncc1)C)(Cc1cc(c(cc1)OC)COCC)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C19H26N2O2/c1-5-23-14-18-12-16(6-7-19(18)22-4)13-21(3)15(2)17-8-10-20-11-9-17/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: ORZPJJXEOLMPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[3-(ethoxymethyl)-4-methoxybenzyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1778773
• LogD (pH = 7.4): 1.9492401
• Log P: 2.9129317
• 摩尔折射率: 94.2541 cm^3
• 极化性: 36.651695 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.65
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8