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

• ChemBase编号: 223359
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(C1CCCCC1)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C19H28N2O5S/c1-20-10-9-14-15(11-20)16(24-3)17-18(26-12-25-17)19(14)27(22,23)21(2)13-7-5-4-6-8-13/h13H,4-12H2,1-3H3
• InChIKey: AAMYZSPCOJYMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279269
• PubChem CID: 49652164

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7351943
• LogD (pH = 7.4): 2.2595553
• Log P: 2.2727468
• 摩尔折射率: 103.1059 cm^3
• 极化性: 40.878906 Å^3
• 极化表面积: 68.31 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