3-hydroxy-1-(3-methoxypropyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192174
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCCOC)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COCCCN1C(c2ccncc2)C(=C(C1=O)O)C(=O)c1ccc(cc1C)OCC(C)C
• InChI: InChI=1S/C25H30N2O5/c1-16(2)15-32-19-6-7-20(17(3)14-19)23(28)21-22(18-8-10-26-11-9-18)27(12-5-13-31-4)25(30)24(21)29/h6-11,14,16,22,29H,5,12-13,15H2,1-4H3
• InChIKey: PYSANIVRAVCEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-methoxypropyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-1-(3-methoxypropyl)-4-[2-methyl-4-(2-methylpropoxy)benzoyl]-5-(pyridin-4-yl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164248084
• PubChem CID: 5734517

理论计算性质

• Acid pKa: 6.7384424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5134113
• LogD (pH = 7.4): 1.8882995
• Log P: 2.5322177
• 摩尔折射率: 123.161 cm^3
• 极化性: 47.01 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 10
• 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