5-cyano-N,2-dimethyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 490772
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H15N5O3/c1-11-15(7-13(9-19)17(24)21-11)18(25)23(2)10-14-8-16(22-26-14)12-3-5-20-6-4-12/h3-8H,10H2,1-2H3,(H,21,24)
• InChIKey: UVVONTCGZBPXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N,2-dimethyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N,2-dimethyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N,2-dimethyl-6-oxo-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.875407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08996438
• LogD (pH = 7.4): -0.5672419
• Log P: -0.06932048
• 摩尔折射率: 95.0722 cm^3
• 极化性: 35.847122 Å^3
• 极化表面积: 112.12 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: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -2.02
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 4