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

• ChemBase编号: 366834
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C1CCCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C25H31N3O2/c1-18-23(17-27-13-15-28(16-14-27)19-7-3-4-8-19)26-25(30-18)22-11-12-24(29-2)21-10-6-5-9-20(21)22/h5-6,9-12,19H,3-4,7-8,13-17H2,1-2H3
• InChIKey: MXIUZZYZOMUZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-cyclopentyl-4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.148563
• LogD (pH = 7.4): 2.8443594
• Log P: 4.1959643
• 摩尔折射率: 130.4159 cm^3
• 极化性: 48.441525 Å^3
• 极化表面积: 41.74 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: 4.9
• LOG S: -3.54
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4