2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 708896
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC1CN(Cc2ccc3c(c2)CC(O3)(C)C)Cc2c1cccc2
• InChI: InChI=1S/C20H23NO2/c1-20(2)10-16-9-14(7-8-19(16)23-20)11-21-12-15-5-3-4-6-17(15)18(22)13-21/h3-9,18,22H,10-13H2,1-2H3
• InChIKey: GRHYIJAAALRKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2525305
• LogD (pH = 7.4): 2.9269495
• Log P: 3.339377
• 摩尔折射率: 92.5602 cm^3
• 极化性: 35.944294 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.45
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2