N-(3-chloro-4-fluorophenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 708038
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: C(=O)(N1C(C=CC1)C(C)C)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: CC(C1C=CCN1C(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C14H16ClFN2O/c1-9(2)13-4-3-7-18(13)14(19)17-10-5-6-12(16)11(15)8-10/h3-6,8-9,13H,7H2,1-2H3,(H,17,19)
• InChIKey: CMTLXIYVIBBRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-2-isopropyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-2-isopropyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.322957
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7312703
• LogD (pH = 7.4): 3.7312698
• Log P: 3.7312703
• 摩尔折射率: 76.1763 cm^3
• 极化性: 28.017532 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.53
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2