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

• ChemBase编号: 192056
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCN(C)C)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(c(c1)C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCN(C)C)C
• InChI: InChI=1S/C25H31N3O4/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(29)21-22(18-7-6-10-26-14-18)28(12-11-27(4)5)25(31)24(21)30/h6-10,13-14,16,22,30H,11-12,15H2,1-5H3
• InChIKey: GHKDGPYLYOVATO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247966
• PubChem CID: 5734278

理论计算性质

• Acid pKa: 6.749746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33238897
• LogD (pH = 7.4): 1.4340223
• Log P: 1.4066837
• 摩尔折射率: 125.2712 cm^3
• 极化性: 47.83683 Å^3
• 极化表面积: 82.97 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