methyl 2,4-dimethyl-5-[(2E)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoyl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 181362
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(c([nH]c1C)C(=O)/C=C/c1ccc(OC(C)C)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)/C=C/c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H23NO4/c1-12(2)25-16-9-6-15(7-10-16)8-11-17(22)19-13(3)18(14(4)21-19)20(23)24-5/h6-12,21H,1-5H3/b11-8+
• InChIKey: UBCGYRVKOUXAFT-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4-dimethyl-5-[(2E)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoyl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 5-[(2E)-3-(4-isopropoxyphenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 164237272
• PubChem CID: 5902394

理论计算性质

• Acid pKa: 11.351305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2223816
• LogD (pH = 7.4): 4.222339
• Log P: 4.222382
• 摩尔折射率: 99.3601 cm^3
• 极化性: 37.196606 Å^3
• 极化表面积: 68.39 Å^2
• 可自由旋转的化学键: 7
• 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