dimethyl({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine

• ChemBase编号: 655217
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1c(c2oc(cc2)CN(C)C)onc1C1COCC1
• Canonical SMILES: CN(Cc1ccc(o1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C13H17N3O3/c1-16(2)7-10-3-4-11(18-10)13-14-12(15-19-13)9-5-6-17-8-9/h3-4,9H,5-8H2,1-2H3
• InChIKey: GQDSJLCMEVPULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4946064
• LogD (pH = 7.4): 0.29688233
• Log P: 1.2501361
• 摩尔折射率: 81.2069 cm^3
• 极化性: 26.931929 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.36
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4