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

• ChemBase编号: 223963
• 分子式: C22H24ClN3O5S
• 平均质量: 477.96106
• 单一同位素质量: 477.11251956
• SMILES: c1(S(=O)(=O)NCCc2c3c([nH]c2)ccc(c3)Cl)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H24ClN3O5S/c1-26-8-6-15-17(11-26)19(29-2)20-21(31-12-30-20)22(15)32(27,28)25-7-5-13-10-24-18-4-3-14(23)9-16(13)18/h3-4,9-10,24-25H,5-8,11-12H2,1-2H3
• InChIKey: WCENDYVLODGXQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279873
• PubChem CID: 49652622

理论计算性质

• Acid pKa: 9.753861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.426742
• LogD (pH = 7.4): 2.9507701
• Log P: 2.9657412
• 摩尔折射率: 122.4539 cm^3
• 极化性: 49.0407 Å^3
• 极化表面积: 92.89 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