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

• ChemBase编号: 223897
• 分子式: C22H28N2O7S
• 平均质量: 464.53192
• 单一同位素质量: 464.16172225
• SMILES: c1(S(=O)(=O)NCCc2cc(c(cc2)OC)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1cc(CCNS(=O)(=O)c2c3CCN(Cc3c(c3c2OCO3)OC)C)ccc1OC
• InChI: InChI=1S/C22H28N2O7S/c1-24-10-8-15-16(12-24)19(29-4)20-21(31-13-30-20)22(15)32(25,26)23-9-7-14-5-6-17(27-2)18(11-14)28-3/h5-6,11,23H,7-10,12-13H2,1-4H3
• InChIKey: WLCYKAPRXGUVNY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279807
• PubChem CID: 49652578

理论计算性质

• Acid pKa: 9.753864
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4085927
• LogD (pH = 7.4): 1.932621
• Log P: 1.9475919
• 摩尔折射率: 119.489 cm^3
• 极化性: 47.052483 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 7
• 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