5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 222654
• 分子式: C24H23N3O7
• 平均质量: 465.45532
• 单一同位素质量: 465.15360009
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1noc(c1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1noc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23N3O7/c1-27-6-5-14-15(11-27)21(29-2)23-22(32-12-33-23)20(14)25-24(28)16-10-18(34-26-16)13-3-4-17-19(9-13)31-8-7-30-17/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,25,28)
• InChIKey: OFJHVXDNFBGYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164278564
• PubChem CID: 39378349

理论计算性质

• Acid pKa: 8.59368
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1132659
• LogD (pH = 7.4): 2.237061
• Log P: 2.2271092
• 摩尔折射率: 122.715 cm^3
• 极化性: 47.307705 Å^3
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 4
• 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