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

• ChemBase编号: 419068
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1CCc1ccc(N(C)C)cc1)C1COCC1
• Canonical SMILES: CN(c1ccc(cc1)CCc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C16H21N3O2/c1-19(2)14-6-3-12(4-7-14)5-8-15-17-16(18-21-15)13-9-10-20-11-13/h3-4,6-7,13H,5,8-11H2,1-2H3
• InChIKey: JVRLMPPSWSGTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7736096
• LogD (pH = 7.4): 2.969191
• Log P: 2.9723527
• 摩尔折射率: 83.4864 cm^3
• 极化性: 30.637644 Å^3
• 极化表面积: 51.39 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.87
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5