ethyl 4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzoate

• ChemBase编号: 186156
• 分子式: C22H23N5O5
• 平均质量: 437.44852
• 单一同位素质量: 437.16991886
• SMILES: c1(n(nnn1)c1ccc(C(=O)OCC)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1nnnc1C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H23N5O5/c1-4-30-22(28)13-5-7-15(8-6-13)27-21(23-24-25-27)18-17-14(9-10-26(18)2)11-16-19(20(17)29-3)32-12-31-16/h5-8,11,18H,4,9-10,12H2,1-3H3
• InChIKey: FUYJFLPFIHTCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)benzoate
• IUPAC传统名: ethyl 4-(5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazol-1-yl)benzoate

登记号

• PubChem SID: 164242066
• PubChem CID: 4441327

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.6909556
• LogD (pH = 7.4): 2.8253846
• Log P: 2.8273983
• 摩尔折射率: 117.5341 cm^3
• 极化性: 44.621174 Å^3
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 6
• 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