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

• ChemBase编号: 191897
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCOC)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccncc1)C(=O)c1ccc(cc1C)OC)O
• InChI: InChI=1S/C21H22N2O5/c1-13-12-15(28-3)4-5-16(13)19(24)17-18(14-6-8-22-9-7-14)23(10-11-27-2)21(26)20(17)25/h4-9,12,18,25H,10-11H2,1-3H3
• InChIKey: CRSKQMKUKCKKFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247807
• PubChem CID: 5768041

理论计算性质

• Acid pKa: 6.7334156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2084353
• LogD (pH = 7.4): 0.57925826
• Log P: 1.22663
• 摩尔折射率: 104.5514 cm^3
• 极化性: 39.66064 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