N-(3-fluorophenyl)-2-[4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperazin-1-yl]acetamide

• ChemBase编号: 223715
• 分子式: C24H29FN4O6S
• 平均质量: 520.5736632
• 单一同位素质量: 520.17918389
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC(=O)Nc2cc(F)ccc2)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O6S/c1-27-7-6-18-19(13-27)21(33-2)22-23(35-15-34-22)24(18)36(31,32)29-10-8-28(9-11-29)14-20(30)26-17-5-3-4-16(25)12-17/h3-5,12H,6-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: NJYXXWPICVRTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-[4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(3-fluorophenyl)-2-(4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperazin-1-yl)acetamide

登记号

• PubChem SID: 164279625
• PubChem CID: 49652436

理论计算性质

• Acid pKa: 13.013518
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8175678
• LogD (pH = 7.4): 1.3621304
• Log P: 1.3755829
• 摩尔折射率: 132.7201 cm^3
• 极化性: 51.09744 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds