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

• ChemBase编号: 226554
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2)10-12(8-9-23-18)19-16(21)15-11-20(3)17(22)14-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,19,21)
• InChIKey: RCIQEGZIHZDUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282464
• PubChem CID: 71753717

理论计算性质

• Acid pKa: 15.146026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1139054
• LogD (pH = 7.4): 1.1140622
• Log P: 1.1140642
• 摩尔折射率: 88.5831 cm^3
• 极化性: 33.68979 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 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