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

• ChemBase编号: 826554
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-16-6-5-7-18(14-16)21-22-20(17(2)25-21)15-23-10-12-24(13-11-23)19-8-3-4-9-19/h5-7,14,19H,3-4,8-13,15H2,1-2H3
• InChIKey: MKBLPMQLASBJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-cyclopentyl-4-{[5-methyl-2-(3-methylphenyl)-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): 0.83076537
• LogD (pH = 7.4): 2.5267954
• Log P: 3.8775802
• 摩尔折射率: 112.5437 cm^3
• 极化性: 40.14771 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.17
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4