1-{3-[(5-phenyl-1,2-oxazol-4-yl)formamido]propyl}piperidine-3-carboxamide

• ChemBase编号: 657115
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c20-18(24)15-8-4-10-23(13-15)11-5-9-21-19(25)16-12-22-26-17(16)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H2,20,24)(H,21,25)
• InChIKey: DWAMUUCKEDLQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(5-phenyl-1,2-oxazol-4-yl)formamido]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(5-phenyl-1,2-oxazol-4-yl)formamido]propyl}piperidine-3-carboxamide
• 别名: 1-(3-{[(5-phenylisoxazol-4-yl)carbonyl]amino}propyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7517178
• LogD (pH = 7.4): -1.1892656
• Log P: 0.48001382
• 摩尔折射率: 99.4234 cm^3
• 极化性: 38.688633 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 7