2-ethoxy-6-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 320909
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(c(OCC)ccc1)O)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C23H26N2O3/c1-3-28-22-12-6-10-20(23(22)26)17-25(15-18-8-7-13-24-14-18)16-19-9-4-5-11-21(19)27-2/h4-14,26H,3,15-17H2,1-2H3
• InChIKey: OGBUPTXXEIGBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• 别名: 2-ethoxy-6-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.200966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8652623
• LogD (pH = 7.4): 3.501848
• Log P: 3.7212923
• 摩尔折射率: 111.3249 cm^3
• 极化性: 43.152344 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.64
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 9