N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225792
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C24H26N2O4/c1-26-15-21(19-5-3-4-6-20(19)23(26)28)22(27)25-16-24(11-13-30-14-12-24)17-7-9-18(29-2)10-8-17/h3-10,15H,11-14,16H2,1-2H3,(H,25,27)
• InChIKey: CQEBAYOPTLTORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-methyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281702
• PubChem CID: 71753563

理论计算性质

• Acid pKa: 15.142717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2315474
• LogD (pH = 7.4): 2.2316456
• Log P: 2.2316468
• 摩尔折射率: 115.3004 cm^3
• 极化性: 43.95371 Å^3
• 极化表面积: 67.87 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