{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 481787
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c([nH]cc1C)CNCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1[nH]cc(n1)C
• InChI: InChI=1S/C18H20N4O2/c1-13-10-21-17(22-13)12-19-11-14-6-5-9-20-18(14)24-16-8-4-3-7-15(16)23-2/h3-10,19H,11-12H2,1-2H3,(H,21,22)
• InChIKey: REWFAUWGKSAQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[2-(2-methoxyphenoxy)-3-pyridinyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.015455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7889051
• LogD (pH = 7.4): 1.967892
• Log P: 2.0615354
• 摩尔折射率: 91.6525 cm^3
• 极化性: 35.65639 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -3.41
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6