N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline

• ChemBase编号: 493226
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c(noc1CN(c1ccccc1)C)C1COCC1
• Canonical SMILES: CN(c1ccccc1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H17N3O2/c1-17(12-5-3-2-4-6-12)9-13-15-14(16-19-13)11-7-8-18-10-11/h2-6,11H,7-10H2,1H3
• InChIKey: ATJCRGCOCYCPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• IUPAC传统名: N-methyl-N-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• 别名: N-methyl-N-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.43022
• LogD (pH = 7.4): 2.43022
• Log P: 2.43022
• 摩尔折射率: 73.6624 cm^3
• 极化性: 27.117342 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.25
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4