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

• ChemBase编号: 191567
• 分子式: C30H40N2O7
• 平均质量: 540.6478
• 单一同位素质量: 540.28355163
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCCN(C)C)O)C(=O)c1c(cc(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1ccc(cc1C)OCC(C)C)O
• InChI: InChI=1S/C30H40N2O7/c1-18(2)17-39-21-10-11-22(19(3)14-21)27(33)25-26(32(30(35)28(25)34)13-9-12-31(4)5)20-15-23(36-6)29(38-8)24(16-20)37-7/h10-11,14-16,18,26,34H,9,12-13,17H2,1-8H3
• InChIKey: WEWYRAGVHGPOHY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247477
• PubChem CID: 6287359

理论计算性质

• Acid pKa: 6.775804
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.51908857
• LogD (pH = 7.4): 1.5748345
• Log P: 1.5720011
• 摩尔折射率: 151.6831 cm^3
• 极化性: 58.14562 Å^3
• 极化表面积: 97.77 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds