2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 462003
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-3-16-18(9-8-13(2)20-16)24-12-19(23)21-10-14-6-4-5-7-15(14)17(22)11-21/h4-9,17,22H,3,10-12H2,1-2H3
• InChIKey: APFSWEGSZRWDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9099868
• LogD (pH = 7.4): 1.5075582
• Log P: 1.5249366
• 摩尔折射率: 91.0041 cm^3
• 极化性: 35.370987 Å^3
• 极化表面积: 62.66 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: 2.01
• LOG S: -3.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4