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

• ChemBase编号: 192430
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)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(C1c1ccccc1)CCCN(C)C)C
• InChI: InChI=1S/C27H34N2O4/c1-18(2)17-33-22-13-12-21(16-19(22)3)25(30)23-24(20-10-7-6-8-11-20)29(27(32)26(23)31)15-9-14-28(4)5/h6-8,10-13,16,18,24,31H,9,14-15,17H2,1-5H3
• InChIKey: WARZSJQACXQIKA-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-phenyl-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-phenyl-5H-pyrrol-2-one

登记号

• PubChem SID: 164248340
• PubChem CID: 5768393

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 7.025842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9860449
• LogD (pH = 7.4): 2.2188313
• Log P: 2.2586837
• 摩尔折射率: 132.2935 cm^3
• 极化性: 50.578068 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 10

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds