5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 191710
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)CCN(C)C)O)C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1cc(OC)ccc1OC)CCN(C)C
• InChI: InChI=1S/C25H30N2O6/c1-15-13-16(31-4)7-9-18(15)23(28)21-22(19-14-17(32-5)8-10-20(19)33-6)27(12-11-26(2)3)25(30)24(21)29/h7-10,13-14,22,29H,11-12H2,1-6H3
• InChIKey: PHRLYEOPEOAOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164247620
• PubChem CID: 5768058

理论计算性质

• Acid pKa: 6.7952976
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.057794802
• LogD (pH = 7.4): 1.1381662
• Log P: 1.1017525
• 摩尔折射率: 126.6103 cm^3
• 极化性: 48.259567 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9
• 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