N-(4-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 412478
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1oc(cc1)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccno1
• InChI: InChI=1S/C16H19N3O3/c1-2-3-15(20)19-13-6-4-12(5-7-13)10-16(21)17-11-14-8-9-18-22-14/h4-9H,2-3,10-11H2,1H3,(H,17,21)(H,19,20)
• InChIKey: AAQQCWGIUKEQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[(isoxazol-5-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.003512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4195617
• LogD (pH = 7.4): 1.4195611
• Log P: 1.4195621
• 摩尔折射率: 84.1075 cm^3
• 极化性: 31.219128 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.06
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7