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

• ChemBase编号: 201914
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(n(nnn1)c1ccc(cc1)OC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H21N5O4/c1-24-9-8-12-10-15-18(29-11-28-15)19(27-3)16(12)17(24)20-21-22-23-25(20)13-4-6-14(26-2)7-5-13/h4-7,10,17H,8-9,11H2,1-3H3
• InChIKey: KHCOAAFAUYNGQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257824
• PubChem CID: 3267323

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1566029
• LogD (pH = 7.4): 2.3071418
• Log P: 2.3094423
• 摩尔折射率: 107.2234 cm^3
• 极化性: 40.854282 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4
• 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