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

• ChemBase编号: 223582
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC1CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C15H20N2O5S/c1-17-6-5-10-11(7-17)12(20-2)13-14(22-8-21-13)15(10)23(18,19)16-9-3-4-9/h9,16H,3-8H2,1-2H3
• InChIKey: NKISCSKAQKTCBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279492
• PubChem CID: 49652338

理论计算性质

• Acid pKa: 9.744698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17655899
• LogD (pH = 7.4): 0.7003654
• Log P: 0.71536463
• 摩尔折射率: 84.4062 cm^3
• 极化性: 33.555424 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 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