N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 548819
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(c2cnccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-17(14(2)25-23-13)6-4-10-21-19(24)16-7-8-18(22-12-16)15-5-3-9-20-11-15/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,21,24)
• InChIKey: XNWKINBSCFMZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.895315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7752817
• LogD (pH = 7.4): 1.7981713
• Log P: 1.7984729
• 摩尔折射率: 95.6353 cm^3
• 极化性: 36.940525 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6