{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase编号: 854293
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2ccncc2)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1ccncc1
• InChI: InChI=1S/C19H19N3O2/c1-23-17-6-2-3-7-18(17)24-19-16(5-4-10-22-19)14-21-13-15-8-11-20-12-9-15/h2-12,21H,13-14H2,1H3
• InChIKey: MUDPVQVXNSAJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2993921
• LogD (pH = 7.4): 2.0341427
• Log P: 2.7577963
• 摩尔折射率: 92.6223 cm^3
• 极化性: 36.18353 Å^3
• 极化表面积: 56.27 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: 1.34
• LOG S: -3.22
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6