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

• ChemBase编号: 225929
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NC1CC(OCC1)(C)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H26N2O4/c1-24(2)14-16(12-13-30-24)25-22(27)19-15-26(20-10-6-7-11-21(20)29-3)23(28)18-9-5-4-8-17(18)19/h4-11,15-16H,12-14H2,1-3H3,(H,25,27)
• InChIKey: HCXWJUSKLABOKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281839
• PubChem CID: 71691932

理论计算性质

• Acid pKa: 14.961732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.614283
• LogD (pH = 7.4): 2.6143506
• Log P: 2.6143515
• 摩尔折射率: 114.8239 cm^3
• 极化性: 44.135105 Å^3
• 极化表面积: 67.87 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