5-(3-fluoro-4-methoxyphenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 222564
• 分子式: C23H22FN3O6
• 平均质量: 455.4356832
• 单一同位素质量: 455.14926366
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1noc(c1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1onc(c1)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C23H22FN3O6/c1-27-7-6-13-14(10-27)20(30-3)22-21(31-11-32-22)19(13)25-23(28)16-9-18(33-26-16)12-4-5-17(29-2)15(24)8-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,25,28)
• InChIKey: AILKXFMBNCAKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,2-oxazole-3-carboxamide

登记号

• PubChem SID: 164278474
• PubChem CID: 39378237

理论计算性质

• Acid pKa: 6.6994467
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5851638
• LogD (pH = 7.4): 2.7089326
• Log P: 2.6989188
• 摩尔折射率: 118.4372 cm^3
• 极化性: 45.20237 Å^3
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds