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

• ChemBase编号: 219566
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(NCc1c2c(c(c3c1OCO3)OC)CN(CC2)C)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-21-9-8-14-15(10-20-27(22,23)13-6-4-3-5-7-13)18-19(26-12-25-18)17(24-2)16(14)11-21/h3-7,20H,8-12H2,1-2H3
• InChIKey: HIKRTXBJPVDCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzenesulfonamide
• IUPAC传统名: 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: 164275476
• PubChem CID: 16409466

理论计算性质

• Acid pKa: 10.170794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3896475
• LogD (pH = 7.4): 1.8043361
• Log P: 1.9742732
• 摩尔折射率: 101.8076 cm^3
• 极化性: 40.1298 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