2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamide

• ChemBase编号: 222693
• 分子式: C22H23N3O7S
• 平均质量: 473.49892
• 单一同位素质量: 473.12567109
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H23N3O7S/c1-24-8-7-13-16(11-24)18(30-2)20-19(31-12-32-20)17(13)23-33(28,29)10-9-25-21(26)14-5-3-4-6-15(14)22(25)27/h3-6,23H,7-12H2,1-2H3
• InChIKey: AMKMPWULCLKDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethane-1-sulfonamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethanesulfonamide

登记号

• PubChem SID: 164278603
• PubChem CID: 39378395

理论计算性质

• Acid pKa: 7.4006658
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.24565046
• LogD (pH = 7.4): 0.3932031
• Log P: 0.47345373
• 摩尔折射率: 119.1899 cm^3
• 极化性: 45.917313 Å^3
• 极化表面积: 114.48 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