{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 639034
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2c(nc[nH]2)C)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1[nH]cnc1C
• InChI: InChI=1S/C18H20N4O2/c1-13-15(22-12-21-13)11-19-10-14-6-5-9-20-18(14)24-17-8-4-3-7-16(17)23-2/h3-9,12,19H,10-11H2,1-2H3,(H,21,22)
• InChIKey: KNGLUCVVZQLHHA-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-5-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-[2-(2-methoxyphenoxy)-3-pyridinyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.060379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33904883
• LogD (pH = 7.4): 1.5152006
• Log P: 1.90837
• 摩尔折射率: 92.203 cm^3
• 极化性: 35.65572 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: 0.89
• LOG S: -3.25
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6