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

• ChemBase编号: 199613
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n(nnn1)c1ccc(cc1)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H21N5O3/c1-12-4-6-14(7-5-12)25-20(21-22-23-25)17-16-13(8-9-24(17)2)10-15-18(19(16)26-3)28-11-27-15/h4-7,10,17H,8-9,11H2,1-3H3
• InChIKey: DUZZJDIDWVIVDR-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-(4-methylphenyl)-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-(4-methylphenyl)-1,2,3,4-tetrazole

登记号

• PubChem SID: 164255523
• PubChem CID: 3433861

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8008914
• LogD (pH = 7.4): 2.9777424
• Log P: 2.9805348
• 摩尔折射率: 105.8014 cm^3
• 极化性: 40.08436 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: Rare Derivatives of Natural Compounds