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

• ChemBase编号: 660816
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C15H17N3O3/c1-10-5-6-13(15(20)18-10)14(19)17-8-11(2)21-12-4-3-7-16-9-12/h3-7,9,11H,8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: PWHWTOCEKGBKKI-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-3-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-[2-(pyridin-3-yloxy)propyl]-1H-pyridine-3-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0019606464
• LogD (pH = 7.4): 0.06475122
• Log P: 0.065863356
• 摩尔折射率: 79.4717 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