4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 605659
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(c(oc1c1occc1)C)CN1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-15-6-4-7-18(12-15)13-25-10-9-24(16(2)22(25)26)14-19-17(3)28-21(23-19)20-8-5-11-27-20/h4-8,11-12,16H,9-10,13-14H2,1-3H3
• InChIKey: LAHKSVVDFBXBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.758327
• LogD (pH = 7.4): 2.9725645
• Log P: 2.9761107
• 摩尔折射率: 117.309 cm^3
• 极化性: 41.479485 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5