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

• ChemBase编号: 192538
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)Cc1cnccc1)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C26H24N2O5/c1-16-13-18(32-2)10-11-19(16)24(29)22-23(20-8-4-5-9-21(20)33-3)28(26(31)25(22)30)15-17-7-6-12-27-14-17/h4-14,23,30H,15H2,1-3H3
• InChIKey: PBOMRUUEXZWJON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248448
• PubChem CID: 5768100

理论计算性质

• Acid pKa: 6.7058997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8563282
• LogD (pH = 7.4): 2.1754158
• Log P: 2.8512802
• 摩尔折射率: 124.5837 cm^3
• 极化性: 47.373337 Å^3
• 极化表面积: 88.96 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