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

• ChemBase编号: 192102
• 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)CCOC)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCN1C(c2cc(OC)c(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H29NO8/c1-14-11-15(7-8-17(14)31-3)22(27)20-21(26(9-10-30-2)25(29)23(20)28)16-12-18(32-4)24(34-6)19(13-16)33-5/h7-8,11-13,21,28H,9-10H2,1-6H3
• InChIKey: NGXPGJSGYMXYEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248012
• PubChem CID: 5768310

理论计算性质

• Acid pKa: 6.6846476
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0609417
• LogD (pH = 7.4): 1.297252
• Log P: 2.088434
• 摩尔折射率: 126.0979 cm^3
• 极化性: 48.151127 Å^3
• 极化表面积: 103.76 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