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

• ChemBase编号: 223523
• 分子式: C20H22N2O7S
• 平均质量: 434.46288
• 单一同位素质量: 434.11477205
• SMILES: c1(S(=O)(=O)NCc2cc3c(OCO3)cc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O7S/c1-22-6-5-13-14(9-22)17(25-2)18-19(29-11-28-18)20(13)30(23,24)21-8-12-3-4-15-16(7-12)27-10-26-15/h3-4,7,21H,5-6,8-11H2,1-2H3
• InChIKey: SWUIJHXARZBYIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279433
• PubChem CID: 49652290

理论计算性质

• Acid pKa: 9.740512
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0587742
• LogD (pH = 7.4): 1.5824935
• Log P: 1.5975068
• 摩尔折射率: 107.5745 cm^3
• 极化性: 42.67207 Å^3
• 极化表面积: 95.56 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