3-hydroxy-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-(5-methylfuran-2-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 199489
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: C1(=C(C(=O)N(C1c1oc(cc1)C)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(c2ccc(o2)C)C(=C(C1=O)O)C(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C22H23NO6/c1-12-4-6-17(28-12)19-18(21(25)22(26)23(19)8-9-27-3)20(24)14-5-7-16-15(11-14)10-13(2)29-16/h4-7,11,13,19,25H,8-10H2,1-3H3
• InChIKey: FFHHLHVHSYFRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-(5-methylfuran-2-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5-(5-methylfuran-2-yl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164255399
• PubChem CID: 5937979

理论计算性质

• Acid pKa: 6.584686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7299653
• LogD (pH = 7.4): 0.8879909
• Log P: 1.7642978
• 摩尔折射率: 106.9361 cm^3
• 极化性: 40.32944 Å^3
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 6
• 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