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

• ChemBase编号: 191454
• 分子式: C25H22N2O5
• 平均质量: 430.45258
• 单一同位素质量: 430.15287181
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)O)Cc1cnccc1)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28,30H,14H2,1-2H3
• InChIKey: PQPQWUGHMPSJPN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247364
• PubChem CID: 5768099

理论计算性质

• Acid pKa: 6.6685224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.707762
• LogD (pH = 7.4): 1.9944097
• Log P: 2.6984565
• 摩尔折射率: 120.1014 cm^3
• 极化性: 45.462814 Å^3
• 极化表面积: 99.96 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