2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 373475
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-5-14-12-15(18-24-14)17(23)21-10-8-19(9-11-21)13-16(22)20-6-3-4-7-20/h12H,2-11,13H2,1H3
• InChIKey: KMWOFDBHFDCAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[(5-propyl-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2806249
• LogD (pH = 7.4): 0.5546967
• Log P: 0.55959624
• 摩尔折射率: 91.5658 cm^3
• 极化性: 34.34846 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5