methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 847042
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1CN(CCC(c1oc(cc1)C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-13(16-8-7-14(2)23-16)9-11-22(3)12-17-20-18(21-24-17)15-6-4-5-10-19-15/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: OCEZLDDGQFTSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.120777
• LogD (pH = 7.4): 2.8191469
• Log P: 3.2681506
• 摩尔折射率: 103.5608 cm^3
• 极化性: 35.550987 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.48
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7