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

• ChemBase编号: 224001
• 分子式: C16H24N2O6S
• 平均质量: 372.43656
• 单一同位素质量: 372.1355075
• SMILES: c1(S(=O)(=O)NCCCOC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COCCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C16H24N2O6S/c1-18-7-5-11-12(9-18)13(22-3)14-15(24-10-23-14)16(11)25(19,20)17-6-4-8-21-2/h17H,4-10H2,1-3H3
• InChIKey: CGZGDOOSUDNZGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279911
• PubChem CID: 49652655

理论计算性质

• Acid pKa: 9.754632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.27622813
• LogD (pH = 7.4): 0.24781592
• Log P: 0.26278436
• 摩尔折射率: 93.1039 cm^3
• 极化性: 36.831825 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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