[(2-methylphenyl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 608413
• 分子式: C17H20N2
• 平均质量: 252.3541
• 单一同位素质量: 252.16264865
• SMILES: c1(CN(Cc2cnccc2)CC=C)c(C)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C17H20N2/c1-3-11-19(13-16-8-6-10-18-12-16)14-17-9-5-4-7-15(17)2/h3-10,12H,1,11,13-14H2,2H3
• InChIKey: SVKRWRABEJYVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylphenyl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methylphenyl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• 别名: N-(2-methylbenzyl)-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3000457
• LogD (pH = 7.4): 3.0495374
• Log P: 3.6661146
• 摩尔折射率: 81.2603 cm^3
• 极化性: 31.362223 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -1.7
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6