2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 472919
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(Cc2c(C(C1)O)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-25-17-8-6-15(7-9-17)10-11-21-20(24)14-22-12-16-4-2-3-5-18(16)19(23)13-22/h2-9,19,23H,10-14H2,1H3,(H,21,24)
• InChIKey: FTWYIWFRDXJBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.034862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6808616
• LogD (pH = 7.4): 1.7256883
• Log P: 1.7857147
• 摩尔折射率: 97.7521 cm^3
• 极化性: 37.94525 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6