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

• ChemBase编号: 491900
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(oc(c1CN1CCN(CC1)CCCC)C)c1occc1
• Canonical SMILES: CCCCN1CCN(CC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C17H25N3O2/c1-3-4-7-19-8-10-20(11-9-19)13-15-14(2)22-17(18-15)16-6-5-12-21-16/h5-6,12H,3-4,7-11,13H2,1-2H3
• InChIKey: GYLABAANJXSGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-butyl-4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-butyl-4-{[2-(2-furyl)-5-methyl-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): -0.44768244
• LogD (pH = 7.4): 1.3101039
• Log P: 2.3936026
• 摩尔折射率: 97.3538 cm^3
• 极化性: 34.124046 Å^3
• 极化表面积: 45.65 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.04
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6