N,N-dimethyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 731328
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1noc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-10(2)12-9-11(15-21-12)13(19)17-5-7-18(8-6-17)14(20)16(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: GMEVGYZLAWYWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(5-isopropyl-1,2-oxazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(5-isopropyl-3-isoxazolyl)carbonyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29651096
• LogD (pH = 7.4): 0.29651102
• Log P: 0.29651102
• 摩尔折射率: 78.9365 cm^3
• 极化性: 29.200333 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2