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

• ChemBase编号: 224028
• 分子式: C19H29N3O6S
• 平均质量: 427.51506
• 单一同位素质量: 427.17770666
• SMILES: c1(S(=O)(=O)NCCCN2CCOCC2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O6S/c1-21-7-4-14-15(12-21)16(25-2)17-18(28-13-27-17)19(14)29(23,24)20-5-3-6-22-8-10-26-11-9-22/h20H,3-13H2,1-2H3
• InChIKey: AQDOKLOKHFEXRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279938
• PubChem CID: 49652676

理论计算性质

• Acid pKa: 9.75485
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1480082
• LogD (pH = 7.4): 0.072353266
• Log P: 0.10990394
• 摩尔折射率: 109.154 cm^3
• 极化性: 43.135742 Å^3
• 极化表面积: 89.57 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