N-(3-chloro-4-propanamidophenyl)-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 464538
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: n1c(cc(o1)CCC(=O)Nc1cc(c(NC(=O)CC)cc1)Cl)O
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CCc1onc(c1)O
• InChI: InChI=1S/C15H16ClN3O4/c1-2-13(20)18-12-5-3-9(7-11(12)16)17-14(21)6-4-10-8-15(22)19-23-10/h3,5,7-8H,2,4,6H2,1H3,(H,17,21)(H,18,20)(H,19,22)
• InChIKey: YMUPOBMRFVCAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propanamidophenyl)-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-propanamidophenyl)-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-[3-chloro-4-(propionylamino)phenyl]-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.9695067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3264134
• LogD (pH = 7.4): 1.1158898
• Log P: 2.4516869
• 摩尔折射率: 88.3065 cm^3
• 极化性: 31.967411 Å^3
• 极化表面积: 104.46 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: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6