N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 729907
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1noc(c1)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1noc(c1)C
• InChI: InChI=1S/C14H22N4O3/c1-9(2)18-5-4-15-14(20)12(18)7-13(19)16-8-11-6-10(3)21-17-11/h6,9,12H,4-5,7-8H2,1-3H3,(H,15,20)(H,16,19)
• InChIKey: YIKBPXGQGCEMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[(5-methyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.338299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0955656
• LogD (pH = 7.4): -0.741229
• Log P: -0.59951824
• 摩尔折射率: 77.9203 cm^3
• 极化性: 29.767075 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.87
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5