6-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 826423
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c1(C(=O)NCc2c(Oc3ccccc3)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H15N3O3/c22-16-9-8-13(11-20-16)17(23)21-12-14-5-4-10-19-18(14)24-15-6-2-1-3-7-15/h1-11H,12H2,(H,20,22)(H,21,23)
• InChIKey: XGGMXICUABZZMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4701254
• LogD (pH = 7.4): 1.4699444
• Log P: 1.4701946
• 摩尔折射率: 89.7734 cm^3
• 极化性: 33.85743 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: 0.32
• LOG S: -3.13
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5