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

• ChemBase编号: 332079
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C1CCCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O/c1-18-23(17-26-13-15-27(16-14-26)20-9-3-4-10-20)25-24(28-18)22-12-6-8-19-7-2-5-11-21(19)22/h2,5-8,11-12,20H,3-4,9-10,13-17H2,1H3
• InChIKey: YZAUPDHEQVQNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-cyclopentyl-4-{[5-methyl-2-(1-naphthyl)-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): 1.3070368
• LogD (pH = 7.4): 3.0032082
• Log P: 4.353636
• 摩尔折射率: 123.9527 cm^3
• 极化性: 45.962322 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: 4.88
• LOG S: -3.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4