2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-3-methylbutan-1-ol

• ChemBase编号: 764504
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1c(noc1CNC(C(C)C)CO)c1ccc(cc1)OC
• Canonical SMILES: OCC(C(C)C)NCc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C15H21N3O3/c1-10(2)13(9-19)16-8-14-17-15(18-21-14)11-4-6-12(20-3)7-5-11/h4-7,10,13,16,19H,8-9H2,1-3H3
• InChIKey: SSPFUUQHLGAKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-3-methylbutan-1-ol
• IUPAC传统名: 2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-3-methylbutan-1-ol
• 别名: 2-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 15.111872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37584588
• LogD (pH = 7.4): 1.9509317
• Log P: 2.235962
• 摩尔折射率: 90.8301 cm^3
• 极化性: 31.426607 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.82
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 7