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

• ChemBase编号: 637891
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c1-15-21(25-29-24-15)27-12-10-26(11-13-27)14-20-16(2)28-22(23-20)19-9-5-7-17-6-3-4-8-18(17)19/h3-9H,10-14H2,1-2H3
• InChIKey: ANCJKJLRVANECI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4165454
• LogD (pH = 7.4): 3.1774528
• Log P: 3.204727
• 摩尔折射率: 123.3136 cm^3
• 极化性: 43.458622 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.18
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4