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

• ChemBase编号: 483187
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: n1c(oc(n1)CN(Cc1cc(c2c(ccc(c2)OC)OC)ccc1O)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(c1)CN(Cc1nnc(o1)c1ccccc1)C)O)OC
• InChI: InChI=1S/C25H25N3O4/c1-28(16-24-26-27-25(32-24)17-7-5-4-6-8-17)15-19-13-18(9-11-22(19)29)21-14-20(30-2)10-12-23(21)31-3/h4-14,29H,15-16H2,1-3H3
• InChIKey: HZJMFAUVUNEAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenol
• 别名: 2',5'-dimethoxy-3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.541164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7497962
• LogD (pH = 7.4): 3.3242147
• Log P: 3.4532378
• 摩尔折射率: 134.611 cm^3
• 极化性: 48.95483 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.73
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 6