3-chloro-5-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 753744
• 分子式: C15H13ClN2O3
• 平均质量: 304.72832
• 单一同位素质量: 304.06146997
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C15H13ClN2O3/c16-12-5-10(6-17-14(12)20)15(21)18-7-9-3-1-2-4-11(9)13(19)8-18/h1-6,13,19H,7-8H2,(H,17,20)
• InChIKey: WFNAIOAANICSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
• 别名: 3-chloro-5-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 79.5811 cm^3
• 极化性: 29.884346 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.2425585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59840626
• LogD (pH = 7.4): 0.5929913
• Log P: 0.5984764

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.37