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

• ChemBase编号: 490338
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2c(OC)cccc2)ncoc1C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ncoc1C)c1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-4-5-8-15-11-23(16-9-6-7-10-17(16)26-3)18(24)12-22(15)20(25)19-14(2)27-13-21-19/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3
• InChIKey: MPFJTQLEWVURSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231479
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.073931
• LogD (pH = 7.4): 2.073931
• Log P: 2.073931
• 摩尔折射率: 100.5337 cm^3
• 极化性: 38.269794 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6