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

• ChemBase编号: 421383
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1c(onc1C)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C13H17N3O3/c1-9-14-12(19-15-9)8-16(2)7-10-5-4-6-11(18-3)13(10)17/h4-6,17H,7-8H2,1-3H3
• InChIKey: PJALNDLTJIDNHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.195157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40501744
• LogD (pH = 7.4): 1.5624037
• Log P: 1.6543094
• 摩尔折射率: 72.2249 cm^3
• 极化性: 26.993526 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.54
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5