N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 384316
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(Nc1c(CC)cccc1)c1cc(NC(=O)C2NCC=C2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)C1C=CCN1
• InChI: InChI=1S/C20H21N3O2/c1-2-14-7-3-4-10-17(14)23-19(24)15-8-5-9-16(13-15)22-20(25)18-11-6-12-21-18/h3-11,13,18,21H,2,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: INIRSAHJAVPRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.83478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3815993
• LogD (pH = 7.4): 1.9538802
• Log P: 3.3369286
• 摩尔折射率: 102.3259 cm^3
• 极化性: 37.503933 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5