1-(5-propyl-1,2-oxazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 346862
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N1C(C(=O)NCc2ncccc2)CNCC1)c1c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-2-5-16-14(11-22-26-16)18(25)23-9-8-19-12-15(23)17(24)21-10-13-6-3-4-7-20-13/h3-4,6-7,11,15,19H,2,5,8-10,12H2,1H3,(H,21,24)
• InChIKey: QDNKXTONYGCVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2-oxazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5-propyl-1,2-oxazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(5-propyl-4-isoxazolyl)carbonyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.952445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6283836
• LogD (pH = 7.4): -0.20513245
• Log P: -0.038546704
• 摩尔折射率: 95.8842 cm^3
• 极化性: 36.398193 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -0.57
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6