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

• ChemBase编号: 223839
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: c1(S(=O)(=O)NCC2OCCC2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O6S/c1-19-6-5-12-13(9-19)14(22-2)15-16(25-10-24-15)17(12)26(20,21)18-8-11-4-3-7-23-11/h11,18H,3-10H2,1-2H3
• InChIKey: DUERFPYWKHMYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279749
• PubChem CID: 49652531

理论计算性质

• Acid pKa: 9.746802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1295109
• LogD (pH = 7.4): 0.6533953
• Log P: 0.66838914
• 摩尔折射率: 95.4497 cm^3
• 极化性: 37.948097 Å^3
• 极化表面积: 86.33 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