[(2-methoxyphenyl)methyl][(6-methylpyridin-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 400710
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(CN(Cc2nc(ccc2)C)CC=C)c(OC)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1cccc(n1)C
• InChI: InChI=1S/C18H22N2O/c1-4-12-20(14-17-10-7-8-15(2)19-17)13-16-9-5-6-11-18(16)21-3/h4-11H,1,12-14H2,2-3H3
• InChIKey: IDADIKIVJIJSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(6-methylpyridin-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(6-methylpyridin-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(2-methoxybenzyl)-N-[(6-methylpyridin-2-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3480775
• LogD (pH = 7.4): 3.1749094
• Log P: 3.2078638
• 摩尔折射率: 86.7516 cm^3
• 极化性: 33.83687 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.89
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7