2-ethyl-N-(5-fluoro-2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 552982
• 分子式: C14H17FN2O2
• 平均质量: 264.2953832
• 单一同位素质量: 264.12740601
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(ccc1OC)F
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C14H17FN2O2/c1-3-11-5-4-8-17(11)14(18)16-12-9-10(15)6-7-13(12)19-2/h4-7,9,11H,3,8H2,1-2H3,(H,16,18)
• InChIKey: BFKUXUPNHVPMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(5-fluoro-2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-ethyl-N-(5-fluoro-2-methoxyphenyl)-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-ethyl-N-(5-fluoro-2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.534555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.604581
• LogD (pH = 7.4): 2.6045513
• Log P: 2.6045816
• 摩尔折射率: 73.3631 cm^3
• 极化性: 26.787933 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3