{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 406343
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN(CC1CCOCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCOCC1
• InChI: InChI=1S/C16H20ClN3O2/c1-20(10-12-6-8-21-9-7-12)11-15-18-16(19-22-15)13-2-4-14(17)5-3-13/h2-5,12H,6-11H2,1H3
• InChIKey: AJVYEPXAQVEJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60188675
• LogD (pH = 7.4): 2.3856502
• Log P: 3.154045
• 摩尔折射率: 98.0532 cm^3
• 极化性: 33.813103 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.23
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5