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

• ChemBase编号: 192764
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCN(C)C
• InChI: InChI=1S/C22H25N3O4/c1-14-12-15(7-8-17(14)29-4)20(26)18-19(16-6-5-9-23-13-16)25(11-10-24(2)3)22(28)21(18)27/h5-9,12-13,19,27H,10-11H2,1-4H3
• InChIKey: NROOYYLBVBOKDK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248674
• PubChem CID: 5768334

理论计算性质

• Acid pKa: 6.7980976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91011035
• LogD (pH = 7.4): 0.23202592
• Log P: 0.19445644
• 摩尔折射率: 111.527 cm^3
• 极化性: 42.31737 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 7
• 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