2-hydroxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 722239
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(c1c(nccc1)O)Nc1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cccnc1O)NCCN1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-17(21-8-9-23-10-12-27-13-11-23)14-4-1-2-6-16(14)22-19(26)15-5-3-7-20-18(15)25/h1-7H,8-13H2,(H,20,25)(H,21,24)(H,22,26)
• InChIKey: NPDGSNWTTIFACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.76868
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0661912
• LogD (pH = 7.4): 1.6451391
• Log P: 1.6628108
• 摩尔折射率: 102.7977 cm^3
• 极化性: 38.0588 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6