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

• ChemBase编号: 551126
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-13-8-9-15(22-13)10-20(2)11-17-18-16(19-23-17)12-21-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3
• InChIKey: UXNUZVZGBKFUTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.26
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.46

JChem

• 摩尔折射率: 87.2835 cm^3
• 极化性: 32.831104 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2234354
• LogD (pH = 7.4): 2.8137686
• Log P: 2.8301046