3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(3-methoxypropyl)-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191514
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCCOC)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccncc1)C(=O)c1ccc(cc1C)OC)O
• InChI: InChI=1S/C22H24N2O5/c1-14-13-16(29-3)5-6-17(14)20(25)18-19(15-7-9-23-10-8-15)24(11-4-12-28-2)22(27)21(18)26/h5-10,13,19,26H,4,11-12H2,1-3H3
• InChIKey: BQKSNZUQXMJNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(3-methoxypropyl)-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(3-methoxypropyl)-5-(pyridin-4-yl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164247424
• PubChem CID: 5789148

理论计算性质

• Acid pKa: 6.787551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2719635
• LogD (pH = 7.4): 0.6849725
• Log P: 1.2956613
• 摩尔折射率: 109.4168 cm^3
• 极化性: 41.49692 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 8
• 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