3,5-dichloro-4-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 405915
• 分子式: C15H11Cl2N5O2
• 平均质量: 364.18614
• 单一同位素质量: 363.02897998
• SMILES: c1(nc(on1)CNC(=O)c1cc(c(c(c1)Cl)C)Cl)c1ncccn1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H11Cl2N5O2/c1-8-10(16)5-9(6-11(8)17)15(23)20-7-12-21-14(22-24-12)13-18-3-2-4-19-13/h2-6H,7H2,1H3,(H,20,23)
• InChIKey: ZPGCTWRNMRJFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 3,5-dichloro-4-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 3,5-dichloro-4-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.966031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4555001
• LogD (pH = 7.4): 3.4555001
• Log P: 3.4555004
• 摩尔折射率: 111.5899 cm^3
• 极化性: 33.228172 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 3.02
• LOG S: -4.43
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4