N-[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)phenyl]acetamide

• ChemBase编号: 203586
• 分子式: C21H22N6O4
• 平均质量: 422.43718
• 单一同位素质量: 422.17025321
• SMILES: c1(n(nnn1)c1ccc(NC(=O)C)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)NC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H22N6O4/c1-12(28)22-14-4-6-15(7-5-14)27-21(23-24-25-27)18-17-13(8-9-26(18)2)10-16-19(20(17)29-3)31-11-30-16/h4-7,10,18H,8-9,11H2,1-3H3,(H,22,28)
• InChIKey: CCNOJBXBEPSZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[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)phenyl]acetamide
• IUPAC传统名: N-[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)phenyl]acetamide

登记号

• PubChem SID: 164259496
• PubChem CID: 3720613

理论计算性质

• Acid pKa: 15.310436
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5474757
• LogD (pH = 7.4): 1.7024428
• Log P: 1.7048239
• 摩尔折射率: 115.6232 cm^3
• 极化性: 43.22987 Å^3
• 极化表面积: 103.63 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