N-[(4-chlorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 759635
• 分子式: C20H21ClN6O2
• 平均质量: 412.87274
• 单一同位素质量: 412.14145162
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN6O2/c21-16-4-2-15(3-5-16)12-24-19(28)17-14-29-18(25-17)13-26-8-10-27(11-9-26)20-22-6-1-7-23-20/h1-7,14H,8-13H2,(H,24,28)
• InChIKey: VIMQUJQRXBYFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(4-chlorobenzyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.210969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0409656
• LogD (pH = 7.4): 2.209266
• Log P: 2.2119002
• 摩尔折射率: 110.8165 cm^3
• 极化性: 41.447937 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.37
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6