1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-propoxyethyl)piperazine

• ChemBase编号: 545165
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCC)c(nc(o1)CC)C
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H27N3O3/c1-4-11-21-12-10-18-6-8-19(9-7-18)16(20)15-13(3)17-14(5-2)22-15/h4-12H2,1-3H3
• InChIKey: WQFOYADJHFCDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-propoxyethyl)piperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-propoxyethyl)piperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(2-propoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15455413
• LogD (pH = 7.4): 0.72901493
• Log P: 0.7675759
• 摩尔折射率: 85.542 cm^3
• 极化性: 32.614754 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7