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

• ChemBase编号: 223529
• 分子式: C24H31ClN2O5S
• 平均质量: 495.03134
• 单一同位素质量: 494.16422078
• SMILES: c1(S(=O)(=O)NCCC(c2ccc(cc2)Cl)C(C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCC(c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C24H31ClN2O5S/c1-15(2)18(16-5-7-17(25)8-6-16)9-11-26-33(28,29)24-19-10-12-27(3)13-20(19)21(30-4)22-23(24)32-14-31-22/h5-8,15,18,26H,9-14H2,1-4H3
• InChIKey: JCGXLNCINKMAGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279439
• PubChem CID: 49652297

理论计算性质

• Acid pKa: 9.754828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7911391
• LogD (pH = 7.4): 4.315187
• Log P: 4.3301544
• 摩尔折射率: 129.6666 cm^3
• 极化性: 51.210808 Å^3
• 极化表面积: 77.1 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