{[2-(2-methylphenoxy)pyridin-3-yl]methyl}({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 827100
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(ccc1)CNCc1c(Oc2c(C)cccc2)nccc1)c1ncccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1cccn1c1ccccn1
• InChI: InChI=1S/C23H22N4O/c1-18-8-2-3-11-21(18)28-23-19(9-6-14-26-23)16-24-17-20-10-7-15-27(20)22-12-4-5-13-25-22/h2-15,24H,16-17H2,1H3
• InChIKey: ZEVDXMFWDXDPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5436988
• LogD (pH = 7.4): 4.27136
• Log P: 4.904866
• 摩尔折射率: 121.1437 cm^3
• 极化性: 42.764187 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 3.51
• LOG S: -4.34
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7