3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 714510
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nccc1)NC)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccnc1NC)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O/c1-4-12-21(13-15-8-5-6-10-17(15)22-3)14-16-9-7-11-20-18(16)19-2/h4-11H,1,12-14H2,2-3H3,(H,19,20)
• InChIKey: PMZZOJVFHRMPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[allyl(2-methoxybenzyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6794108
• LogD (pH = 7.4): 2.9575884
• Log P: 3.0622575
• 摩尔折射率: 93.1896 cm^3
• 极化性: 35.036266 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.27
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8