4-chloro-N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 219260
• 分子式: C19H21ClN2O5S
• 平均质量: 424.89844
• 单一同位素质量: 424.08597046
• SMILES: S(=O)(=O)(NCc1c2c(c(c3c1OCO3)OC)CN(CC2)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O5S/c1-22-8-7-14-15(9-21-28(23,24)13-5-3-12(20)4-6-13)18-19(27-11-26-18)17(25-2)16(14)10-22/h3-6,21H,7-11H2,1-2H3
• InChIKey: UKFXESRDKVLPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzenesulfonamide

登记号

• PubChem SID: 164275170
• PubChem CID: 16409174

理论计算性质

• Acid pKa: 9.618706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9937115
• LogD (pH = 7.4): 2.4067495
• Log P: 2.5783179
• 摩尔折射率: 106.6124 cm^3
• 极化性: 42.046947 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 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