N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 865496
• 分子式: C13H16ClN3O4
• 平均质量: 313.73684
• 单一同位素质量: 313.08293369
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1CN(C(=O)C)CCO1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C13H16ClN3O4/c1-8(18)17-2-3-21-10(7-17)6-16-12(19)9-4-11(14)13(20)15-5-9/h4-5,10H,2-3,6-7H2,1H3,(H,15,20)(H,16,19)
• InChIKey: QICPGNYPPZKBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3838297
• LogD (pH = 7.4): -1.3892317
• Log P: -1.3837596
• 摩尔折射率: 76.5897 cm^3
• 极化性: 29.071205 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.16
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3