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

• ChemBase编号: 862482
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1)c1cocc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccoc1
• InChI: InChI=1S/C21H23N3O4/c1-15-18(22-20(28-15)16-7-12-27-14-16)13-23-8-10-24(11-9-23)21(25)17-5-3-4-6-19(17)26-2/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: GCXQCUJMSYFUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7285262
• LogD (pH = 7.4): 2.066527
• Log P: 2.0731
• 摩尔折射率: 115.0076 cm^3
• 极化性: 40.18544 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.34
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4