1-(2,4-dimethylphenyl)-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: 203839
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(n(nnn1)c1c(cc(cc1)C)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1c1ccc(cc1C)C
• InChI: InChI=1S/C21H23N5O3/c1-12-5-6-15(13(2)9-12)26-21(22-23-24-26)18-17-14(7-8-25(18)3)10-16-19(20(17)27-4)29-11-28-16/h5-6,9-10,18H,7-8,11H2,1-4H3
• InChIKey: NDSOZXBGCLRDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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: 164259749
• PubChem CID: 3334571

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3161445
• LogD (pH = 7.4): 3.4911983
• Log P: 3.4939563
• 摩尔折射率: 110.8426 cm^3
• 极化性: 41.84641 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