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

• ChemBase编号: 477510
• 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(c2ncccn2)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H20ClN5O/c1-14-17(23-18(26-14)15-4-2-5-16(20)12-15)13-24-8-10-25(11-9-24)19-21-6-3-7-22-19/h2-7,12H,8-11,13H2,1H3
• InChIKey: PAYPDZNWLCDZJP-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)pyrimidine
• IUPAC传统名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2874877
• LogD (pH = 7.4): 3.216224
• Log P: 3.2598975
• 摩尔折射率: 113.0029 cm^3
• 极化性: 39.164036 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: -4.14
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4