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

• ChemBase编号: 223566
• 分子式: C21H26N2O6S
• 平均质量: 434.50594
• 单一同位素质量: 434.15115756
• SMILES: c1(S(=O)(=O)NCCc2ccc(cc2)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1ccc(cc1)CCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H26N2O6S/c1-23-11-9-16-17(12-23)18(27-3)19-20(29-13-28-19)21(16)30(24,25)22-10-8-14-4-6-15(26-2)7-5-14/h4-7,22H,8-13H2,1-3H3
• InChIKey: TVSHLWNALACLIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279476
• PubChem CID: 49652323

理论计算性质

• Acid pKa: 9.753865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.566264
• LogD (pH = 7.4): 2.0902922
• Log P: 2.1052632
• 摩尔折射率: 113.0258 cm^3
• 极化性: 44.509823 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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