4-tert-butyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenol

• ChemBase编号: 548288
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(noc1C)CN(Cc1cc(C(C)(C)C)ccc1O)C
• Canonical SMILES: CN(Cc1cc(ccc1O)C(C)(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H23N3O2/c1-11-17-15(18-21-11)10-19(5)9-12-8-13(16(2,3)4)6-7-14(12)20/h6-8,20H,9-10H2,1-5H3
• InChIKey: HJNNKTXKBDXKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-tert-butyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenol
• 别名: 4-tert-butyl-2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.966294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6778667
• LogD (pH = 7.4): 3.4016178
• Log P: 3.439554
• 摩尔折射率: 84.4276 cm^3
• 极化性: 31.72972 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.79
• LOG S: -2.1
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5