[(5-ethylfuran-2-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 451498
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2oc(cc2)CC)cccn1
• Canonical SMILES: CCc1ccc(o1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N2O2/c1-3-17-10-11-18(23-17)14-21-13-16-8-6-12-22-20(16)24-19-9-5-4-7-15(19)2/h4-12,21H,3,13-14H2,1-2H3
• InChIKey: CAACNLMNUWWEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(5-ethyl-2-furyl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7198017
• LogD (pH = 7.4): 4.2113624
• Log P: 4.4288917
• 摩尔折射率: 95.4218 cm^3
• 极化性: 36.80318 Å^3
• 极化表面积: 47.29 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.47
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 6