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

• ChemBase编号: 226664
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N2O4/c1-19(2)16-29-17-24(22-6-4-5-7-23(22)26(29)31)25(30)28-18-27(12-14-33-15-13-27)20-8-10-21(32-3)11-9-20/h4-11,17,19H,12-16,18H2,1-3H3,(H,28,30)
• InChIKey: ADOJMLLSUWSHLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282574
• PubChem CID: 71753822

理论计算性质

• Acid pKa: 15.269475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4758508
• LogD (pH = 7.4): 3.4759488
• Log P: 3.47595
• 摩尔折射率: 129.0446 cm^3
• 极化性: 49.476124 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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