6-methyl-2-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 816920
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C15H17N3O3/c1-10-6-12(7-14(19)18-10)15(20)17-8-11(2)21-13-4-3-5-16-9-13/h3-7,9,11H,8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: PRSHTSLKOPTXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[2-(pyridin-3-yloxy)propyl]-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15414959
• LogD (pH = 7.4): -0.087371364
• Log P: -0.08632586
• 摩尔折射率: 79.3966 cm^3
• 极化性: 29.74956 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.63
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5