2-[1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperidin-4-yl]-1,3-benzothiazole

• ChemBase编号: 223288
• 分子式: C24H27N3O5S2
• 平均质量: 501.61828
• 单一同位素质量: 501.13921298
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCC(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCC(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N3O5S2/c1-26-10-9-16-17(13-26)20(30-2)21-22(32-14-31-21)23(16)34(28,29)27-11-7-15(8-12-27)24-25-18-5-3-4-6-19(18)33-24/h3-6,15H,7-14H2,1-2H3
• InChIKey: IRMQOCWIFBOWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperidin-4-yl]-1,3-benzothiazole
• IUPAC传统名: 2-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperidin-4-yl)-1,3-benzothiazole

登记号

• PubChem SID: 164279198
• PubChem CID: 49652115

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.468829
• LogD (pH = 7.4): 2.9932766
• Log P: 3.006469
• 摩尔折射率: 129.3993 cm^3
• 极化性: 52.06279 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds