N-[7-methoxy-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

• ChemBase编号: 582941
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)NC(=O)C)OC)c(=O)c2c(oc1)cccc2
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)C)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N2O5/c1-11(24)22-17-7-14-13(8-20(25)23-16(14)9-19(17)27-2)15-10-28-18-6-4-3-5-12(18)21(15)26/h3-7,9-10,13H,8H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: OOSXXQGGWTWZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-methoxy-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide
• IUPAC传统名: N-[7-methoxy-2-oxo-4-(4-oxochromen-3-yl)-3,4-dihydro-1H-quinolin-6-yl]acetamide
• 别名: N-[7-methoxy-2-oxo-4-(4-oxo-4H-chromen-3-yl)-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.59418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5958449
• LogD (pH = 7.4): 1.5958422
• Log P: 1.5958449
• 摩尔折射率: 104.7017 cm^3
• 极化性: 38.621952 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.51
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3