1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione

• ChemBase编号: 748614
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H25NO4/c1-3-27-21-10-8-16(12-15(21)2)19(24)9-11-22(26)23-13-17-6-4-5-7-18(17)20(25)14-23/h4-8,10,12,20,25H,3,9,11,13-14H2,1-2H3
• InChIKey: AVQYSJVWWBDUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
• 别名: 1-(4-ethoxy-3-methylphenyl)-4-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.002392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.554089
• LogD (pH = 7.4): 2.554089
• Log P: 2.554089
• 摩尔折射率: 104.3524 cm^3
• 极化性: 40.078396 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.98
• LOG S: -4.08
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6