methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-1-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase编号: 189361
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: C1(=C(N(C(=O)/C/1=C\c1occc1)CC(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)/C/1=C\c1ccco1)CC(C)C
• InChI: InChI=1S/C16H19NO4/c1-10(2)9-17-11(3)14(16(19)20-4)13(15(17)18)8-12-6-5-7-21-12/h5-8,10H,9H2,1-4H3/b13-8-
• InChIKey: CAMIVHFKYZRBQO-JYRVWZFOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-1-(2-methylpropyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

登记号

• PubChem SID: 164245271
• PubChem CID: 1795323

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9016628
• LogD (pH = 7.4): 1.9016628
• Log P: 1.9016628
• 摩尔折射率: 80.1166 cm^3
• 极化性: 30.148619 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds