N-[3-(4-methylbenzamido)phenyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 564519
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)Nc2cc(NC(=O)c3ccc(cc3)C)ccc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-3-11-25-14-17(12-20(25)26)22(28)24-19-6-4-5-18(13-19)23-21(27)16-9-7-15(2)8-10-16/h3-10,13,17H,1,11-12,14H2,2H3,(H,23,27)(H,24,28)
• InChIKey: QYAWZHDPGYKRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylbenzamido)phenyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-methylbenzamido)phenyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-{3-[(4-methylbenzoyl)amino]phenyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.541603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7935767
• LogD (pH = 7.4): 2.7935762
• Log P: 2.7935767
• 摩尔折射率: 111.2552 cm^3
• 极化性: 40.867405 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.56
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6