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

• ChemBase编号: 192225
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)O)CCCN(C)C
• InChI: InChI=1S/C25H30N2O6/c1-15-13-17(8-10-19(15)32-4)23(29)21-22(16-7-9-18(28)20(14-16)33-5)27(25(31)24(21)30)12-6-11-26(2)3/h7-10,13-14,22,28,30H,6,11-12H2,1-5H3
• InChIKey: FHMVEUBTZROZNV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248135
• PubChem CID: 5734416

理论计算性质

• Acid pKa: 6.860073
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7152893
• LogD (pH = 7.4): 0.4011803
• Log P: 0.40699288
• 摩尔折射率: 126.9934 cm^3
• 极化性: 48.19109 Å^3
• 极化表面积: 99.54 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