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

• ChemBase编号: 729181
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17ClN4O3/c1-10-15(17(24)21-11(2)16(10)19)18(25)23(3)9-13-7-14(22-26-13)12-5-4-6-20-8-12/h4-8H,9H2,1-3H3,(H,21,24)
• InChIKey: QSRGYCVELITTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0069273
• LogD (pH = 7.4): 1.0207107
• Log P: 1.0229678
• 摩尔折射率: 99.0919 cm^3
• 极化性: 37.847424 Å^3
• 极化表面积: 88.33 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: 1
• Log P: -0.35
• LOG S: -2.93
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4