[2-ethoxy-5-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]methanol

• ChemBase编号: 691154
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(ccc(c1)CN(Cc1ncc(cc1)CC)C)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C19H26N2O2/c1-4-15-6-8-18(20-11-15)13-21(3)12-16-7-9-19(23-5-2)17(10-16)14-22/h6-11,22H,4-5,12-14H2,1-3H3
• InChIKey: MNWMGZNUFLHQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)phenyl]methanol
• 别名: (2-ethoxy-5-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2581093
• LogD (pH = 7.4): 2.7053947
• Log P: 2.892692
• 摩尔折射率: 94.2041 cm^3
• 极化性: 36.499756 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.41
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8