N-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)benzamide

• ChemBase编号: 215848
• 分子式: C22H24N6O4
• 平均质量: 436.46376
• 单一同位素质量: 436.18590328
• SMILES: c1(n(nnn1)c1ccc(C(=O)NCC)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCNC(=O)c1ccc(cc1)n1nnnc1C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H24N6O4/c1-4-23-22(29)13-5-7-15(8-6-13)28-21(24-25-26-28)18-17-14(9-10-27(18)2)11-16-19(20(17)30-3)32-12-31-16/h5-8,11,18H,4,9-10,12H2,1-3H3,(H,23,29)
• InChIKey: SGJMANOHDSNZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-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)benzamide
• IUPAC传统名: N-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)benzamide

登记号

• PubChem SID: 164271758
• PubChem CID: 4835540

理论计算性质

• Acid pKa: 15.190627
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7540857
• LogD (pH = 7.4): 1.8960906
• Log P: 1.8982378
• 摩尔折射率: 119.4839 cm^3
• 极化性: 44.866238 Å^3
• 极化表面积: 103.63 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