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

• ChemBase编号: 554569
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-3-27-19-10-8-17(9-11-19)22-23-20(16(2)28-22)14-24-12-13-25(21(26)15-24)18-6-4-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3
• InChIKey: DEVQSNGLHBMZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.459872
• LogD (pH = 7.4): 2.659794
• Log P: 2.663044
• 摩尔折射率: 118.3954 cm^3
• 极化性: 42.393986 Å^3
• 极化表面积: 58.81 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: 4.0
• LOG S: -3.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4