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

• ChemBase编号: 793208
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(CNCC1)C
• Canonical SMILES: CC1CNCCN1Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O/c1-14-12-21-9-10-23(14)13-19-15(2)24-20(22-19)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,14,21H,9-10,12-13H2,1-2H3
• InChIKey: UIEOYPDRZBJLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12567888
• LogD (pH = 7.4): 1.1018487
• Log P: 3.032461
• 摩尔折射率: 106.6636 cm^3
• 极化性: 39.314396 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.68
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3