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

• ChemBase编号: 816567
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C24H27N3O2/c1-17-22(15-26-13-14-27(23(28)16-26)19-9-3-4-10-19)25-24(29-17)21-12-6-8-18-7-2-5-11-20(18)21/h2,5-8,11-12,19H,3-4,9-10,13-16H2,1H3
• InChIKey: AJPZKLFFBAVKTR-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}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1990263
• LogD (pH = 7.4): 3.4490514
• Log P: 3.453384
• 摩尔折射率: 123.6338 cm^3
• 极化性: 45.580894 Å^3
• 极化表面积: 49.58 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: 4.63
• LOG S: -3.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4