2-{2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 548145
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C15H19NO3/c1-2-13-7-5-9-16(13)10-12-6-3-4-8-14(12)19-11-15(17)18/h3-8,13H,2,9-11H2,1H3,(H,17,18)
• InChIKey: LKYWULJSGURDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]phenoxyacetic acid
• 别名: {2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5683715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2027732
• LogD (pH = 7.4): -0.22726977
• Log P: -0.2007344
• 摩尔折射率: 74.4409 cm^3
• 极化性: 28.639957 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6