{[5-(oxan-2-yl)furan-2-yl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 551054
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(oc(cc1)CNCc1c(Oc2ccccc2)nccc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-2-8-18(9-3-1)27-22-17(7-6-13-24-22)15-23-16-19-11-12-21(26-19)20-10-4-5-14-25-20/h1-3,6-9,11-13,20,23H,4-5,10,14-16H2
• InChIKey: XNODXFPJJHZFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxan-2-yl)furan-2-yl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: {[5-(oxan-2-yl)furan-2-yl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(2-phenoxy-3-pyridinyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2790005
• LogD (pH = 7.4): 3.7161236
• Log P: 3.8992977
• 摩尔折射率: 103.9637 cm^3
• 极化性: 40.588413 Å^3
• 极化表面积: 56.52 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: 2.82
• LOG S: -4.84
• 极化表面积: 56.52 Å^2
• 可自由旋转的化学键: 7