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

• ChemBase编号: 564684
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(CN(C(c2nocc2)C)C)cc(c2c(ccc(c2)OC)OC)ccc1O
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN(C(c1nocc1)C)C)O)OC
• InChI: InChI=1S/C21H24N2O4/c1-14(19-9-10-27-22-19)23(2)13-16-11-15(5-7-20(16)24)18-12-17(25-3)6-8-21(18)26-4/h5-12,14,24H,13H2,1-4H3
• InChIKey: AEESSBXNYSEXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7002997
• LogD (pH = 7.4): 3.268771
• Log P: 3.3933291
• 摩尔折射率: 104.6705 cm^3
• 极化性: 41.375423 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 2.32
• LOG S: -3.19
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5