1-[bis(2-chlorophenyl)methyl]-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: 200620
• 分子式: C26H23Cl2N5O3
• 平均质量: 524.39852
• 单一同位素质量: 523.11779498
• SMILES: c1(n(C(c2c(Cl)cccc2)c2c(Cl)cccc2)nnn1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2C(c2ccccc2Cl)c2ccccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C26H23Cl2N5O3/c1-32-12-11-15-13-20-24(36-14-35-20)25(34-2)21(15)23(32)26-29-30-31-33(26)22(16-7-3-5-9-18(16)27)17-8-4-6-10-19(17)28/h3-10,13,22-23H,11-12,14H2,1-2H3
• InChIKey: WNUQNPJMZUDRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(2-chlorophenyl)methyl]-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-[bis(2-chlorophenyl)methyl]-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: 164256530
• PubChem CID: 5226168

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.4182134
• LogD (pH = 7.4): 5.5244207
• Log P: 5.5259576
• 摩尔折射率: 149.8069 cm^3
• 极化性: 52.777164 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds