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

• ChemBase编号: 736106
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(noc1CN(C1CCOC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(C1COCC1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(12-7-8-20-10-12)9-14-16-15(17-21-14)11-3-5-13(19-2)6-4-11/h3-6,12H,7-10H2,1-2H3
• InChIKey: APELBHHSYZIPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5150478
• LogD (pH = 7.4): 1.7821523
• Log P: 1.8924329
• 摩尔折射率: 90.0282 cm^3
• 极化性: 30.774345 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -0.31
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4