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

• ChemBase编号: 223951
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: c1(S(=O)(=O)NCCCN(C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCCN(C)C
• InChI: InChI=1S/C17H27N3O5S/c1-19(2)8-5-7-18-26(21,22)17-12-6-9-20(3)10-13(12)14(23-4)15-16(17)25-11-24-15/h18H,5-11H2,1-4H3
• InChIKey: OMSDUQVOIJOSAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279861
• PubChem CID: 49652611

理论计算性质

• Acid pKa: 9.8846655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5317152
• LogD (pH = 7.4): -1.5712969
• Log P: -0.105835006
• 摩尔折射率: 100.0795 cm^3
• 极化性: 39.459717 Å^3
• 极化表面积: 80.34 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