8-(4-fluoro-2-hydroxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 329158
• 分子式: C16H12FNO4
• 平均质量: 301.2691832
• 单一同位素质量: 301.07503609
• SMILES: c12c(NC(=O)CC1c1c(cc(cc1)F)O)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1ccc(cc1O)F
• InChI: InChI=1S/C16H12FNO4/c17-8-1-2-9(13(19)3-8)10-5-16(20)18-12-6-15-14(4-11(10)12)21-7-22-15/h1-4,6,10,19H,5,7H2,(H,18,20)
• InChIKey: VVIGYYQXZAPGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluoro-2-hydroxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-(4-fluoro-2-hydroxyphenyl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-(4-fluoro-2-hydroxyphenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 8.32711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3991702
• LogD (pH = 7.4): 2.3516066
• Log P: 2.399812
• 摩尔折射率: 76.7937 cm^3
• 极化性: 28.724699 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.6
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 1