N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 604161
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(c(C(=O)NC(C)C)cc1)Cl
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-13-6-5-9-21(13)17(23)20-12-7-8-14(15(18)10-12)16(22)19-11(2)3/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: FYZAEYYYEMBVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(isopropylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-{3-chloro-4-[(isopropylamino)carbonyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5285635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0712948
• LogD (pH = 7.4): 3.071292
• Log P: 3.071295
• 摩尔折射率: 94.6308 cm^3
• 极化性: 34.843422 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4