2-(furan-2-ylmethyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 222467
• 分子式: C26H23N3O7
• 平均质量: 489.47672
• 单一同位素质量: 489.15360009
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)Nc1c3c(c(c4c1CCN(C4)C)OC)OCO3)c2)Cc1occc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccco1
• InChI: InChI=1S/C26H23N3O7/c1-28-8-7-16-19(12-28)21(33-2)23-22(35-13-36-23)20(16)27-24(30)14-5-6-17-18(10-14)26(32)29(25(17)31)11-15-4-3-9-34-15/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,27,30)
• InChIKey: KEQHVOZQUQBVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-ylmethyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-(furan-2-ylmethyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1,3-dioxoisoindole-5-carboxamide

登记号

• PubChem SID: 164278377
• PubChem CID: 39378123

理论计算性质

• Acid pKa: 10.059294
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0087261
• LogD (pH = 7.4): 2.1591215
• Log P: 2.2405512
• 摩尔折射率: 130.8309 cm^3
• 极化性: 48.20461 Å^3
• 极化表面积: 110.55 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