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

• ChemBase编号: 192251
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCN(C)C
• InChI: InChI=1S/C23H27N3O4/c1-15-13-16(8-9-18(15)30-4)21(27)19-20(17-7-5-10-24-14-17)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,28H,6,11-12H2,1-4H3
• InChIKey: TUBIFZFDGUOPJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248161
• PubChem CID: 5768298

理论计算性质

• Acid pKa: 6.8861146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5378212
• LogD (pH = 7.4): -0.34185082
• Log P: -0.32793012
• 摩尔折射率: 116.3924 cm^3
• 极化性: 44.15672 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 8
• 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