3-butyl-1-methyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 527507
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)c2noc(c2)CCC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1noc(c1)CCC
• InChI: InChI=1S/C16H25N3O3/c1-4-6-8-14-16(21)18(3)9-10-19(14)15(20)13-11-12(7-5-2)22-17-13/h11,14H,4-10H2,1-3H3
• InChIKey: RMPNGARFMAWMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(5-propyl-3-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08676
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1155782
• LogD (pH = 7.4): 2.1155782
• Log P: 2.1155782
• 摩尔折射率: 84.2256 cm^3
• 极化性: 31.702843 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.16
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6