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

• ChemBase编号: 646968
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: n1c(noc1CNc1ccc(Cl)cc1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)NCc1onc(n1)CC1CCCO1
• InChI: InChI=1S/C14H16ClN3O2/c15-10-3-5-11(6-4-10)16-9-14-17-13(18-20-14)8-12-2-1-7-19-12/h3-6,12,16H,1-2,7-9H2
• InChIKey: CTBRZFLYLYOBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• IUPAC传统名: 4-chloro-N-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• 别名: (4-chlorophenyl){[3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 17.343454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7154937
• LogD (pH = 7.4): 2.7156565
• Log P: 2.7156584
• 摩尔折射率: 78.6007 cm^3
• 极化性: 29.01511 Å^3
• 极化表面积: 60.18 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: 1
• Log P: 1.7
• LOG S: -2.79
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5