[(5-methylfuran-2-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 589000
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(CNCc2oc(cc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1ccc(o1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-5-7-17(12-21-13)23-18-15(4-3-9-20-18)10-19-11-16-8-6-14(2)22-16/h3-9,12,19H,10-11H2,1-2H3
• InChIKey: JISAYJBMCIJWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylfuran-2-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-methylfuran-2-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• 别名: 1-(5-methyl-2-furyl)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.456266
• LogD (pH = 7.4): 2.0849566
• Log P: 2.3066459
• 摩尔折射率: 88.2912 cm^3
• 极化性: 34.053097 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.0
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6