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

• ChemBase编号: 192626
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C1(=C(C(=O)N(C1c1ccncc1)CCOC)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COCCN1C(c2ccncc2)C(=C(C1=O)O)C(=O)c1ccc(cc1C)OCC(C)C
• InChI: InChI=1S/C24H28N2O5/c1-15(2)14-31-18-5-6-19(16(3)13-18)22(27)20-21(17-7-9-25-10-8-17)26(11-12-30-4)24(29)23(20)28/h5-10,13,15,21,28H,11-12,14H2,1-4H3
• InChIKey: LRRVOKNHDPQFDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248536
• PubChem CID: 5768116

理论计算性质

• Acid pKa: 6.6843934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4495103
• LogD (pH = 7.4): 1.7816066
• Log P: 2.4622953
• 摩尔折射率: 118.2956 cm^3
• 极化性: 45.171593 Å^3
• 极化表面积: 88.96 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