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

• ChemBase编号: 189074
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: C1(=C(N(C(=O)/C/1=C\c1cc(OC)ccc1)CCc1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)/C/1=C\c1cccc(c1)OC)CCc1ccccc1
• InChI: InChI=1S/C23H23NO4/c1-16-21(23(26)28-3)20(15-18-10-7-11-19(14-18)27-2)22(25)24(16)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3/b20-15-
• InChIKey: RPMNYSYZCTVEFJ-HKWRFOASSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244984
• PubChem CID: 1789216

理论计算性质

• LogD (pH = 5.5): 3.4525762
• LogD (pH = 7.4): 3.4525762
• Log P: 3.4525762
• 摩尔折射率: 109.8123 cm^3
• 极化性: 41.687855 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds