N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 489141
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(Nc1cc(NC(=O)C2NCC=C2)ccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1C=CCN1)Nc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-7-9-14(10-8-13)18(23)21-15-4-2-5-16(12-15)22-19(24)17-6-3-11-20-17/h2-10,12,17,20H,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: AEAQHRQYGZTQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[3-(4-methylbenzamido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{3-[(4-methylbenzoyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.937027
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.06929204
• LogD (pH = 7.4): 1.4968297
• Log P: 2.89236
• 摩尔折射率: 97.7249 cm^3
• 极化性: 35.660923 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4