7-fluoro-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 574373
• 分子式: C21H16FN3O4
• 平均质量: 393.3678432
• 单一同位素质量: 393.11248423
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2cc3c(c(c2)OC)OCO3)ncc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H16FN3O4/c1-27-17-7-13(8-18-19(17)29-11-28-18)20-23-4-5-25(20)10-14-6-12-2-3-15(22)9-16(12)24-21(14)26/h2-9H,10-11H2,1H3,(H,24,26)
• InChIKey: GDACDERNBDHGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.063568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.39026
• LogD (pH = 7.4): 2.924095
• Log P: 2.941985
• 摩尔折射率: 114.6073 cm^3
• 极化性: 39.343555 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.78
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 4