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)-N-(propan-2-yl)benzamide

• ChemBase编号: 215866
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: c1(n(nnn1)c1ccc(C(=O)NC(C)C)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)NC(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C23H26N6O4/c1-13(2)24-23(30)14-5-7-16(8-6-14)29-22(25-26-27-29)19-18-15(9-10-28(19)3)11-17-20(21(18)31-4)33-12-32-17/h5-8,11,13,19H,9-10,12H2,1-4H3,(H,24,30)
• InChIKey: LQEKCVPFFAGVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-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: 164271776
• PubChem CID: 4837101

理论计算性质

• Acid pKa: 15.2855835
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.170697
• LogD (pH = 7.4): 2.3126662
• Log P: 2.314813
• 摩尔折射率: 123.9027 cm^3
• 极化性: 46.701603 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