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

• ChemBase编号: 842281
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1(c(ccc1)CNCc1c(Oc2c(OC)cccc2)nccc1)c1cnccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1cccn1c1cccnc1
• InChI: InChI=1S/C23H22N4O2/c1-28-21-10-2-3-11-22(21)29-23-18(7-4-13-26-23)15-25-17-20-9-6-14-27(20)19-8-5-12-24-16-19/h2-14,16,25H,15,17H2,1H3
• InChIKey: NIXIZKMEMAGVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0715554
• LogD (pH = 7.4): 2.9907103
• Log P: 3.639316
• 摩尔折射率: 122.2522 cm^3
• 极化性: 44.18417 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.9
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7