1-(3-chloro-2-methylphenyl)-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: 203232
• 分子式: C20H20ClN5O3
• 平均质量: 413.8575
• 单一同位素质量: 413.12546721
• SMILES: c1(n(nnn1)c1c(c(Cl)ccc1)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2cccc(c2C)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C20H20ClN5O3/c1-11-13(21)5-4-6-14(11)26-20(22-23-24-26)17-16-12(7-8-25(17)2)9-15-18(19(16)27-3)29-10-28-15/h4-6,9,17H,7-8,10H2,1-3H3
• InChIKey: HMNCRJABNGESIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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: 164259142
• PubChem CID: 4366253

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.435177
• LogD (pH = 7.4): 3.5823402
• Log P: 3.5845795
• 摩尔折射率: 110.6062 cm^3
• 极化性: 41.980717 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