1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 690889
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2occc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H19N3O3S/c1-13-14(19-17(24-13)16-5-3-11-25-16)12-20-6-8-21(9-7-20)18(22)15-4-2-10-23-15/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: IQELROQFRHBSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7321992
• LogD (pH = 7.4): 1.9248182
• Log P: 1.9279205
• 摩尔折射率: 105.3118 cm^3
• 极化性: 36.36319 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.85
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4