2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 433438
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H21NO4/c1-15-6-8-17(9-7-15)27-14-21-19(10-11-26-21)22(25)23-12-16-4-2-3-5-18(16)20(24)13-23/h2-11,20,24H,12-14H2,1H3
• InChIKey: QFVKPAKOTBLHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{2-[(4-methylphenoxy)methyl]-3-furoyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2570736
• LogD (pH = 7.4): 3.2570734
• Log P: 3.2570736
• 摩尔折射率: 102.5674 cm^3
• 极化性: 38.90255 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.45
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4