methyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase编号: 188685
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: C1(=C(N(C(=O)/C/1=C\c1cc(c(cc1)O)OC)CCCOC)C)C(=O)OC
• Canonical SMILES: COCCCN1C(=C(/C(=C/c2ccc(c(c2)OC)O)/C1=O)C(=O)OC)C
• InChI: InChI=1S/C19H23NO6/c1-12-17(19(23)26-4)14(18(22)20(12)8-5-9-24-2)10-13-6-7-15(21)16(11-13)25-3/h6-7,10-11,21H,5,8-9H2,1-4H3/b14-10-
• InChIKey: ZRNDXMMGJCUUJB-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate

登记号

• PubChem SID: 164244595
• PubChem CID: 1781373

理论计算性质

• Acid pKa: 9.815805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1488398
• LogD (pH = 7.4): 1.1472079
• Log P: 1.1488607
• 摩尔折射率: 98.3345 cm^3
• 极化性: 37.116123 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 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