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

• ChemBase编号: 601108
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(nonc1C)CN(Cc1cc(c2c(ccc(c2)OC)OC)ccc1O)C
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN(Cc1nonc1C)C)O)OC
• InChI: InChI=1S/C20H23N3O4/c1-13-18(22-27-21-13)12-23(2)11-15-9-14(5-7-19(15)24)17-10-16(25-3)6-8-20(17)26-4/h5-10,24H,11-12H2,1-4H3
• InChIKey: CRLPRJIHVVKRLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.472586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8937453
• LogD (pH = 7.4): 2.2489524
• Log P: 2.268404
• 摩尔折射率: 103.6967 cm^3
• 极化性: 40.423138 Å^3
• 极化表面积: 80.85 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.8
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 5