N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 359484
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: C(=O)(c1cc(NC(=O)C2NCC=C2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C1NCC=C1)Cl)CC
• InChI: InChI=1S/C16H20ClN3O2/c1-3-20(4-2)16(22)11-7-8-12(17)14(10-11)19-15(21)13-6-5-9-18-13/h5-8,10,13,18H,3-4,9H2,1-2H3,(H,19,21)
• InChIKey: TZOPPLUQGOHQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.03074
• LogD (pH = 7.4): 0.56119883
• Log P: 1.9027067
• 摩尔折射率: 90.324 cm^3
• 极化性: 33.38712 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5