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

• ChemBase编号: 430725
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(noc1CN(Cc1oc(cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H19N3O3/c1-12-4-7-15(22-12)10-20(2)11-16-18-17(19-23-16)13-5-8-14(21-3)9-6-13/h4-9H,10-11H2,1-3H3
• InChIKey: QPIJYKIUYVJZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9450912
• LogD (pH = 7.4): 2.937275
• Log P: 2.9892206
• 摩尔折射率: 98.5713 cm^3
• 极化性: 33.503212 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.24
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5