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

• ChemBase编号: 224035
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC1CCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-20-9-8-13-14(10-20)15(23-2)16-17(25-11-24-16)18(13)26(21,22)19-12-6-4-3-5-7-12/h12,19H,3-11H2,1-2H3
• InChIKey: FOAULNOCZBAQAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279945
• PubChem CID: 49652682

理论计算性质

• Acid pKa: 9.744703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5102649
• LogD (pH = 7.4): 2.0340714
• Log P: 2.0490706
• 摩尔折射率: 98.2092 cm^3
• 极化性: 39.04625 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