4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223174
• 分子式: C23H27N3O6S
• 平均质量: 473.54198
• 单一同位素质量: 473.1620566
• SMILES: c1(S(=O)(=O)NCCc2c3c([nH]c2)ccc(c3)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1ccc2c(c1)c(CCNS(=O)(=O)c1c3CCN(Cc3c(c3c1OCO3)OC)C)c[nH]2
• InChI: InChI=1S/C23H27N3O6S/c1-26-9-7-16-18(12-26)20(30-3)21-22(32-13-31-21)23(16)33(27,28)25-8-6-14-11-24-19-5-4-15(29-2)10-17(14)19/h4-5,10-11,24-25H,6-9,12-13H2,1-3H3
• InChIKey: KGFFSANODKCYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: 4-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279084
• PubChem CID: 49652034

理论计算性质

• Acid pKa: 9.753861
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6650261
• LogD (pH = 7.4): 2.1890543
• Log P: 2.2040253
• 摩尔折射率: 124.1123 cm^3
• 极化性: 49.679005 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds