[2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol

• ChemBase编号: 610206
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(c(ccc(c1)CN(Cc1c(OC)cccc1)CCC)OC)CO
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccc(c(c1)CO)OC
• InChI: InChI=1S/C20H27NO3/c1-4-11-21(14-17-7-5-6-8-19(17)23-2)13-16-9-10-20(24-3)18(12-16)15-22/h5-10,12,22H,4,11,13-15H2,1-3H3
• InChIKey: LRTKOVVIRASFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol
• IUPAC传统名: [2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol
• 别名: (2-methoxy-5-{[(2-methoxybenzyl)(propyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6643403
• LogD (pH = 7.4): 2.4316633
• Log P: 3.4357538
• 摩尔折射率: 98.2282 cm^3
• 极化性: 38.15116 Å^3
• 极化表面积: 41.93 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: 3.6
• LOG S: -3.67
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9