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

• ChemBase编号: 816732
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2occc2)CC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H21N3O4/c1-13-5-6-16(25-13)18-20-15(14(2)26-18)12-21-7-9-22(10-8-21)19(23)17-4-3-11-24-17/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: GJGCMPPDKYVXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(5-methyl-2-furyl)-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): 1.1860212
• LogD (pH = 7.4): 1.4068933
• Log P: 1.4105804
• 摩尔折射率: 105.9625 cm^3
• 极化性: 36.334606 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.79
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4