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

• ChemBase编号: 223186
• 分子式: C24H26N2O5S
• 平均质量: 454.53864
• 单一同位素质量: 454.15624294
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H26N2O5S/c1-25-12-11-19-20(14-25)21(29-3)22-23(31-15-30-22)24(19)32(27,28)26(2)13-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,11-15H2,1-3H3
• InChIKey: ZWBZFFOADYCGJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279096
• PubChem CID: 49652044

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6499488
• LogD (pH = 7.4): 3.1742377
• Log P: 3.187426
• 摩尔折射率: 123.1545 cm^3
• 极化性: 49.44014 Å^3
• 极化表面积: 68.31 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