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

• ChemBase编号: 223441
• 分子式: C18H27N3O6S
• 平均质量: 413.48848
• 单一同位素质量: 413.1620566
• SMILES: c1(S(=O)(=O)NCCN2CCOCC2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O6S/c1-20-5-3-13-14(11-20)15(24-2)16-17(27-12-26-16)18(13)28(22,23)19-4-6-21-7-9-25-10-8-21/h19H,3-12H2,1-2H3
• InChIKey: MTWSTAPNYFVBMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279351
• PubChem CID: 49652229

理论计算性质

• Acid pKa: 9.750913
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6435887
• LogD (pH = 7.4): 0.03263083
• Log P: 0.049944196
• 摩尔折射率: 104.2886 cm^3
• 极化性: 41.305885 Å^3
• 极化表面积: 89.57 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