N-(3-chloro-4-propanamidophenyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 788103
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: C1(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)Nc1ccc(c(c1)Cl)NC(=O)CC
• InChI: InChI=1S/C17H20ClN3O3/c1-3-7-21-10-11(8-16(21)23)17(24)19-12-5-6-14(13(18)9-12)20-15(22)4-2/h3,5-6,9,11H,1,4,7-8,10H2,2H3,(H,19,24)(H,20,22)
• InChIKey: LRUCIQIWTXPODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[3-chloro-4-(propionylamino)phenyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.787083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7305613
• LogD (pH = 7.4): 1.7305597
• Log P: 1.7305614
• 摩尔折射率: 94.9752 cm^3
• 极化性: 35.14922 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: 1.79
• LOG S: -3.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6