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

• ChemBase编号: 631652
• 分子式: C17H20N2
• 平均质量: 252.3541
• 单一同位素质量: 252.16264865
• SMILES: c1(CN(Cc2ncccc2)CC=C)c(C)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C17H20N2/c1-3-12-19(14-17-10-6-7-11-18-17)13-16-9-5-4-8-15(16)2/h3-11H,1,12-14H2,2H3
• InChIKey: GZMVNRCUVQDWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylphenyl)methyl](prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-methylphenyl)methyl](prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• 别名: N-(2-methylbenzyl)-N-(pyridin-2-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): 2.181903
• LogD (pH = 7.4): 3.5843658
• Log P: 3.7475865
• 摩尔折射率: 80.7381 cm^3
• 极化性: 31.363111 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