7-hydroxy-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 567522
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)O)c1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)C1CC(=O)Nc2c1ccc(c2)O
• InChI: InChI=1S/C21H21N3O4/c1-27-19-4-2-3-16(21(19)28-10-9-24-8-7-22-13-24)17-12-20(26)23-18-11-14(25)5-6-15(17)18/h2-8,11,13,17,25H,9-10,12H2,1H3,(H,23,26)
• InChIKey: CODKEMMUIXAVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-{2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.202637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6945932
• LogD (pH = 7.4): 2.1523519
• Log P: 2.225461
• 摩尔折射率: 105.6773 cm^3
• 极化性: 39.734108 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.94
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6