1-(diphenylmethyl)-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: 200168
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: c1(n(nnn1)C(c1ccccc1)c1ccccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2C(c2ccccc2)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C26H25N5O3/c1-30-14-13-19-15-20-24(34-16-33-20)25(32-2)21(19)23(30)26-27-28-29-31(26)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,22-23H,13-14,16H2,1-2H3
• InChIKey: ZUZDQSZIJREPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-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-(diphenylmethyl)-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: 164256078
• PubChem CID: 3709242

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.171766
• LogD (pH = 7.4): 4.315687
• Log P: 4.317868
• 摩尔折射率: 140.1973 cm^3
• 极化性: 48.98962 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds