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

• ChemBase编号: 819485
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2ccc(cc2)OC)CC1)C)c1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O4/c1-15-4-9-20(28-15)21-23-19(16(2)29-21)14-24-10-12-25(13-11-24)22(26)17-5-7-18(27-3)8-6-17/h4-9H,10-14H2,1-3H3
• InChIKey: BWJDSQMMPUYXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(4-methoxybenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8405174
• LogD (pH = 7.4): 2.1858797
• Log P: 2.1926625
• 摩尔折射率: 120.0348 cm^3
• 极化性: 41.94994 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: 3.16
• LOG S: -3.25
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4