1-(4-chlorophenyl)-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: 186239
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: c1(n(nnn1)c1ccc(cc1)Cl)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C19H18ClN5O3/c1-24-8-7-11-9-14-17(28-10-27-14)18(26-2)15(11)16(24)19-21-22-23-25(19)13-5-3-12(20)4-6-13/h3-6,9,16H,7-8,10H2,1-2H3
• InChIKey: HPIBAQZDBWUJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-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-(4-chlorophenyl)-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: 164242149
• PubChem CID: 3723329

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9201384
• LogD (pH = 7.4): 3.06889
• Log P: 3.0711582
• 摩尔折射率: 105.565 cm^3
• 极化性: 40.212315 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