2-methoxy-6-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amino}methyl)phenol

• ChemBase编号: 850718
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1c(noc1C)CN(Cc1c(c(OC)ccc1)O)C(C)C
• Canonical SMILES: COc1cccc(c1O)CN(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N3O3/c1-10(2)18(9-14-16-11(3)21-17-14)8-12-6-5-7-13(20-4)15(12)19/h5-7,10,19H,8-9H2,1-4H3
• InChIKey: JWZZQIDEJWZYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amino}methyl)phenol
• IUPAC传统名: 2-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-6-methoxyphenol
• 别名: 2-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.1935625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3663055
• LogD (pH = 7.4): 2.354165
• Log P: 2.414588
• 摩尔折射率: 81.3923 cm^3
• 极化性: 30.663393 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.46
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6