[(5-methylfuran-2-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 692752
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(c(CNCc2oc(cc2)C)cccn1)Oc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-14-9-10-17(21-14)13-19-12-15-6-5-11-20-18(15)22-16-7-3-2-4-8-16/h2-11,19H,12-13H2,1H3
• InChIKey: OTHBKIULBMFLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylfuran-2-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(5-methylfuran-2-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(5-methyl-2-furyl)-N-[(2-phenoxy-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): 1.6775627
• LogD (pH = 7.4): 3.1728027
• Log P: 3.392948
• 摩尔折射率: 85.8566 cm^3
• 极化性: 33.19268 Å^3
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.87
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 6