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

• ChemBase编号: 192493
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCN(C)C)C
• InChI: InChI=1S/C26H33N3O4/c1-17(2)16-33-21-10-9-19(14-18(21)3)24(30)22-23(20-8-6-11-27-15-20)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-15,17,23,31H,7,12-13,16H2,1-5H3
• InChIKey: IGVGGIMMKPNZGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248403
• PubChem CID: 5768400

理论计算性质

• Acid pKa: 6.835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29224366
• LogD (pH = 7.4): 0.86653626
• Log P: 0.872332
• 摩尔折射率: 130.1366 cm^3
• 极化性: 49.67764 Å^3
• 极化表面积: 82.97 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