{[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 735979
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2nc(ccc2)C)cccn1
• Canonical SMILES: Cc1cccc(n1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H21N3O/c1-15-7-3-4-11-19(15)24-20-17(9-6-12-22-20)13-21-14-18-10-5-8-16(2)23-18/h3-12,21H,13-14H2,1-2H3
• InChIKey: UTGKMRWHHGOCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(2-methylphenoxy)-3-pyridinyl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9384866
• LogD (pH = 7.4): 3.42671
• Log P: 3.641731
• 摩尔折射率: 95.2696 cm^3
• 极化性: 37.218597 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6