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

• ChemBase编号: 644273
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2c(ccc(c2)OC)OC)ccc1O)C
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN(Cc1onc(c1)C)C)O)OC
• InChI: InChI=1S/C21H24N2O4/c1-14-9-18(27-22-14)13-23(2)12-16-10-15(5-7-20(16)24)19-11-17(25-3)6-8-21(19)26-4/h5-11,24H,12-13H2,1-4H3
• InChIKey: ILQYTJDVYIZZCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6691481
• LogD (pH = 7.4): 2.3511295
• Log P: 2.6028967
• 摩尔折射率: 105.1678 cm^3
• 极化性: 41.294926 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: 2.28
• LOG S: -3.59
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5