2-[2-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 685564
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N(Cc1c(OC)cccc1)(Cc1c(OCCO)cccc1)Cc1cnccc1
• Canonical SMILES: OCCOc1ccccc1CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C23H26N2O3/c1-27-22-10-4-2-8-20(22)17-25(16-19-7-6-12-24-15-19)18-21-9-3-5-11-23(21)28-14-13-26/h2-12,15,26H,13-14,16-18H2,1H3
• InChIKey: IRDLSGBGJBTMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)phenoxy]ethanol
• 别名: 2-(2-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9261783
• LogD (pH = 7.4): 3.0633423
• Log P: 3.140472
• 摩尔折射率: 110.8877 cm^3
• 极化性: 43.166683 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.11
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 10