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

• ChemBase编号: 435930
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C22H27N5O/c1-15-6-5-7-19(12-15)22-25-20(18(4)28-22)14-26-8-10-27(11-9-26)21-17(3)23-13-16(2)24-21/h5-7,12-13H,8-11,14H2,1-4H3
• InChIKey: KHQNZXQGAINLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-(4-{[5-methyl-2-(3-methylphenyl)-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): 1.7875003
• LogD (pH = 7.4): 2.7833447
• Log P: 2.8358517
• 摩尔折射率: 121.8117 cm^3
• 极化性: 42.589413 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: 3.1
• LOG S: -4.84
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4