N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 412884
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)Nc2c(C(=O)NCCN3CCOCC3)cccc2)[nH]c(=O)ccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cccc(=O)[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-17-7-3-6-16(21-17)19(26)22-15-5-2-1-4-14(15)18(25)20-8-9-23-10-12-27-13-11-23/h1-7H,8-13H2,(H,20,25)(H,21,24)(H,22,26)
• InChIKey: NVWWFTVUUVWMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.017358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.006817868
• LogD (pH = 7.4): 0.5864818
• Log P: 0.60325074
• 摩尔折射率: 104.6966 cm^3
• 极化性: 37.98285 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6