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

• ChemBase编号: 225778
• 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)C(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H30N2O4/c1-18(2)28-16-23(21-6-4-5-7-22(21)25(28)30)24(29)27-17-26(12-14-32-15-13-26)19-8-10-20(31-3)11-9-19/h4-11,16,18H,12-15,17H2,1-3H3,(H,27,29)
• InChIKey: MKXPYENHSLNINB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281688
• PubChem CID: 71753550

理论计算性质

• Acid pKa: 15.229492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.004931
• LogD (pH = 7.4): 3.0050285
• Log P: 3.00503
• 摩尔折射率: 124.4678 cm^3
• 极化性: 47.63485 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