4-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol

• ChemBase编号: 489596
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(c1)CN1CCc2c(C1)cccc2)O)OC
• InChI: InChI=1S/C24H25NO3/c1-27-21-8-10-24(28-2)22(14-21)18-7-9-23(26)20(13-18)16-25-12-11-17-5-3-4-6-19(17)15-25/h3-10,13-14,26H,11-12,15-16H2,1-2H3
• InChIKey: LSYZPZOILNMCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenol
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2,5-dimethoxyphenyl)phenol
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2',5'-dimethoxy-4-biphenylol

理论计算性质

JChem

• Acid pKa: 7.9912577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5838232
• LogD (pH = 7.4): 3.1546469
• Log P: 3.6813712
• 摩尔折射率: 112.5664 cm^3
• 极化性: 44.645515 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.42
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3