3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191952
• 分子式: C25H29NO8
• 平均质量: 471.49966
• 单一同位素质量: 471.18931689
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(c2cc(OC)c(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO8/c1-30-12-6-11-26-21(16-13-18(32-3)24(34-5)19(14-16)33-4)20(23(28)25(26)29)22(27)15-7-9-17(31-2)10-8-15/h7-10,13-14,21,28H,6,11-12H2,1-5H3
• InChIKey: JARSTTBTVULVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164247862
• PubChem CID: 5884009

理论计算性质

• Acid pKa: 6.6791024
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.607135
• LogD (pH = 7.4): 0.839142
• Log P: 1.6349723
• 摩尔折射率: 125.9221 cm^3
• 极化性: 48.224705 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 11
• 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