(2-ethoxy-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 329567
• 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(Cc1cnccc1)CCC)OCC)CO
• Canonical SMILES: CCCN(Cc1cccnc1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C19H26N2O2/c1-3-10-21(14-17-6-5-9-20-12-17)13-16-7-8-19(23-4-2)18(11-16)15-22/h5-9,11-12,22H,3-4,10,13-15H2,1-2H3
• InChIKey: OIJUXOXBJILZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13070643
• LogD (pH = 7.4): 1.6234562
• Log P: 2.7325606
• 摩尔折射率: 94.3567 cm^3
• 极化性: 36.578014 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.5
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 9