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

• ChemBase编号: 226005
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1(cn(c(=O)c2c1cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N2O4/c1-26(2)16-19(13-15-32-26)27-24(29)23-17-28(25(30)22-7-5-4-6-21(22)23)14-12-18-8-10-20(31-3)11-9-18/h4-11,17,19H,12-16H2,1-3H3,(H,27,29)
• InChIKey: HGHOPAFEWIOOHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281915
• PubChem CID: 71691995

理论计算性质

• Acid pKa: 15.135329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.969369
• LogD (pH = 7.4): 2.9695253
• Log P: 2.9695272
• 摩尔折射率: 124.4139 cm^3
• 极化性: 47.635845 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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