(2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 227355
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C24H28N2O4/c1-17(26-15-18-5-3-4-6-21(18)23(26)28)22(27)25-16-24(11-13-30-14-12-24)19-7-9-20(29-2)10-8-19/h3-10,17H,11-16H2,1-2H3,(H,25,27)/t17-/m0/s1
• InChIKey: ZRAOHOWNJLECBG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-3H-isoindol-2-yl)propanamide

登记号

• PubChem SID: 164283265
• PubChem CID: 71754485

理论计算性质

• Acid pKa: 14.898081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2618668
• LogD (pH = 7.4): 2.261867
• Log P: 2.261867
• 摩尔折射率: 115.0316 cm^3
• 极化性: 44.127785 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