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

• ChemBase编号: 224049
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: c1(S(=O)(=O)NCCc2ccccc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O5S/c1-22-11-9-15-16(12-22)17(25-2)18-19(27-13-26-18)20(15)28(23,24)21-10-8-14-6-4-3-5-7-14/h3-7,21H,8-13H2,1-2H3
• InChIKey: PMIIDIFVONDBAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279959
• PubChem CID: 49652695

理论计算性质

• Acid pKa: 9.753865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7239352
• LogD (pH = 7.4): 2.2479637
• Log P: 2.2629344
• 摩尔折射率: 106.5626 cm^3
• 极化性: 41.972557 Å^3
• 极化表面积: 77.1 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: Derivatives & analogs of Natural Compounds