[(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl]propylamine

• ChemBase编号: 564485
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(CN(Cc2cnc(cc2)OC)CCC)c(OC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccc(nc1)OC
• InChI: InChI=1S/C18H24N2O2/c1-4-11-20(13-15-9-10-18(22-3)19-12-15)14-16-7-5-6-8-17(16)21-2/h5-10,12H,4,11,13-14H2,1-3H3
• InChIKey: RUGTVHYIYLJITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl]propylamine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(6-methoxypyridin-3-yl)methyl]propylamine
• 别名: (2-methoxybenzyl)[(6-methoxypyridin-3-yl)methyl]propylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1869645
• LogD (pH = 7.4): 2.9408321
• Log P: 3.5798886
• 摩尔折射率: 89.5689 cm^3
• 极化性: 34.801907 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: 4.04
• LOG S: -3.84
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8