1-ethyl-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 541879
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c1-2-18-8-7-12(9-16(18)21)17(22)19-10-13-5-3-4-6-14(13)15(20)11-19/h3-9,15,20H,2,10-11H2,1H3
• InChIKey: LBLBFZSYPUYIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridin-2-one
• 别名: 1-ethyl-4-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.03404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51817423
• LogD (pH = 7.4): 0.5181747
• Log P: 0.51817477
• 摩尔折射率: 84.4351 cm^3
• 极化性: 31.677595 Å^3
• 极化表面积: 60.85 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: -0.07
• LOG S: -2.07
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2