{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 314406
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(ccc(c1)CN(Cc1c(cncc1)C)C)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C18H24N2O2/c1-14-10-19-8-7-16(14)12-20(2)11-15-5-6-18(22-4)17(9-15)13-21-3/h5-10H,11-13H2,1-4H3
• InChIKey: NICMHWHXHUCQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06087004
• LogD (pH = 7.4): 1.8371519
• Log P: 2.65297
• 摩尔折射率: 90.1279 cm^3
• 极化性: 34.72928 Å^3
• 极化表面积: 34.59 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: 2.47
• LOG S: -1.19
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7