3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxybenzoic acid

• ChemBase编号: 846942
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: C(=O)(N1C(C=CC1)CC)c1cc(C(=O)O)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CC=CC1CC
• InChI: InChI=1S/C15H17NO4/c1-3-12-5-4-6-16(12)14(17)10-7-11(15(18)19)9-13(8-10)20-2/h4-5,7-9,12H,3,6H2,1-2H3,(H,18,19)
• InChIKey: SWYHIRLMGZLSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxybenzoic acid
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-5-methoxybenzoic acid
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6456664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2146462
• LogD (pH = 7.4): -1.2606177
• Log P: 2.065938
• 摩尔折射率: 75.9416 cm^3
• 极化性: 28.113203 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4