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

• ChemBase编号: 192057
• 分子式: C29H38N2O7
• 平均质量: 526.62122
• 单一同位素质量: 526.26790157
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCN(C)C)O)C(=O)c1cc(c(OCC(C)C)cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OCC(C)C)O
• InChI: InChI=1S/C29H38N2O7/c1-17(2)16-38-21-10-9-19(13-18(21)3)26(32)24-25(31(12-11-30(4)5)29(34)27(24)33)20-14-22(35-6)28(37-8)23(15-20)36-7/h9-10,13-15,17,25,33H,11-12,16H2,1-8H3
• InChIKey: OWLVOPJMTAHNQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247967
• PubChem CID: 5937115

理论计算性质

• Acid pKa: 6.702213
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.14109
• LogD (pH = 7.4): 2.1440723
• Log P: 2.126631
• 摩尔折射率: 146.8177 cm^3
• 极化性: 56.307377 Å^3
• 极化表面积: 97.77 Å^2
• 可自由旋转的化学键: 12
• 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