5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 185937
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n(nnn1)c1ccccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C19H19N5O3/c1-23-9-8-12-10-14-17(27-11-26-14)18(25-2)15(12)16(23)19-20-21-22-24(19)13-6-4-3-5-7-13/h3-7,10,16H,8-9,11H2,1-2H3
• InChIKey: XPGIAHGGZGVSMF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241847
• PubChem CID: 3735362

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.290449
• LogD (pH = 7.4): 2.4643772
• Log P: 2.4671135
• 摩尔折射率: 100.7602 cm^3
• 极化性: 38.324 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 3
• 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