5-(propan-2-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 743448
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCN1CCCC1)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)12-9-11(15-18-12)13(17)14-5-8-16-6-3-4-7-16/h9-10H,3-8H2,1-2H3,(H,14,17)
• InChIKey: VMORMDVDBPWDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.386774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1908731
• LogD (pH = 7.4): 0.57673126
• Log P: 1.3094565
• 摩尔折射率: 70.8085 cm^3
• 极化性: 26.468765 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5