2-chloro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 794091
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1c(noc1CN(C(=O)c1cc(ncc1)Cl)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C17H15ClN4O2/c1-11-4-3-5-12(8-11)16-20-15(24-21-16)10-22(2)17(23)13-6-7-19-14(18)9-13/h3-9H,10H2,1-2H3
• InChIKey: SDMHLULUXPGISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4136765
• LogD (pH = 7.4): 3.4136767
• Log P: 3.4136767
• 摩尔折射率: 103.647 cm^3
• 极化性: 34.648888 Å^3
• 极化表面积: 72.12 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: 2.39
• LOG S: -3.74
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4