1-[4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 215958
• 分子式: C24H27N7O4
• 平均质量: 477.51568
• 单一同位素质量: 477.21245238
• SMILES: c1(n(nnn1)c1ccc(C(=O)N2CCNCC2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N2CCNCC2)C)cc2c1OCO2
• InChI: InChI=1S/C24H27N7O4/c1-29-10-7-16-13-18-21(35-14-34-18)22(33-2)19(16)20(29)23-26-27-28-31(23)17-5-3-15(4-6-17)24(32)30-11-8-25-9-12-30/h3-6,13,20,25H,7-12,14H2,1-2H3
• InChIKey: XIENNWRRBCGZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-[4-(5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine

登记号

• PubChem SID: 164271868
• PubChem CID: 16406455

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.1886731
• LogD (pH = 7.4): 0.6669147
• Log P: 1.2291776
• 摩尔折射率: 130.3874 cm^3
• 极化性: 49.3462 Å^3
• 极化表面积: 106.87 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