N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225946
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-13(2)22-12-17(15-7-5-6-8-16(15)19(22)24)18(23)21-14-9-10-25-20(3,4)11-14/h5-8,12-14H,9-11H2,1-4H3,(H,21,23)
• InChIKey: OCFZIBFUHKDDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-isopropyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281856
• PubChem CID: 71691944

理论计算性质

• Acid pKa: 15.250438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8872893
• LogD (pH = 7.4): 1.8874452
• Log P: 1.8874472
• 摩尔折射率: 97.7505 cm^3
• 极化性: 37.368195 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 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