ethyl 2-({[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}(methyl)amino)acetate

• ChemBase编号: 507385
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1cc(ccc1O)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C20H25NO5/c1-5-26-20(23)13-21(2)12-15-10-14(6-8-18(15)22)17-11-16(24-3)7-9-19(17)25-4/h6-11,22H,5,12-13H2,1-4H3
• InChIKey: HGTWCNCYGOMFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}(methyl)amino)acetate
• IUPAC传统名: ethyl 2-({[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}(methyl)amino)acetate
• 别名: ethyl N-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 8.449526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6610411
• LogD (pH = 7.4): 2.7902613
• Log P: 2.7557013
• 摩尔折射率: 100.2465 cm^3
• 极化性: 40.247467 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.43
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5