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

• ChemBase编号: 215900
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n(nnn1)Cc1ccccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C20H21N5O3/c1-24-9-8-14-10-15-18(28-12-27-15)19(26-2)16(14)17(24)20-21-22-23-25(20)11-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3
• InChIKey: ZNQWAXLKHQOOCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271810
• PubChem CID: 4836770

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.407272
• LogD (pH = 7.4): 2.5317855
• Log P: 2.5336282
• 摩尔折射率: 115.9145 cm^3
• 极化性: 39.42287 Å^3
• 极化表面积: 74.53 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