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

• ChemBase编号: 518026
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C19H20ClN5O/c1-14-17(23-19(26-14)15-3-2-4-16(20)11-15)13-24-7-9-25(10-8-24)18-12-21-5-6-22-18/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: JYCJCPRIAFLGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-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): 1.6685039
• LogD (pH = 7.4): 2.6175377
• Log P: 2.6637347
• 摩尔折射率: 112.3923 cm^3
• 极化性: 39.160774 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: 2.33
• LOG S: -3.83
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4