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

• ChemBase编号: 514317
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cnccn1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N5O/c1-17-21(16-27-10-12-28(13-11-27)22-15-24-8-9-25-22)26-23(29-17)20-7-6-18-4-2-3-5-19(18)14-20/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: MPKCEXZEVCSJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0397847
• LogD (pH = 7.4): 3.0013535
• Log P: 3.0491667
• 摩尔折射率: 124.0377 cm^3
• 极化性: 44.834473 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4