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

• ChemBase编号: 223231
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-15(2)22(17,18)14-9-5-6-16(3)7-10(9)11(19-4)12-13(14)21-8-20-12/h5-8H2,1-4H3
• InChIKey: OTDAIRAYIKCAFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279141
• PubChem CID: 49652074

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.064501144
• LogD (pH = 7.4): 0.4602668
• Log P: 0.4734762
• 摩尔折射率: 82.0917 cm^3
• 极化性: 32.43904 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 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