2-hydroxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenylpropanamide

• ChemBase编号: 582280
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(N2CCOCC2)c(CNC(=O)C(c2ccccc2)(O)C)cccn1
• Canonical SMILES: O=C(C(c1ccccc1)(O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H23N3O3/c1-19(24,16-7-3-2-4-8-16)18(23)21-14-15-6-5-9-20-17(15)22-10-12-25-13-11-22/h2-9,24H,10-14H2,1H3,(H,21,23)
• InChIKey: LOPHAHOVSKMVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenylpropanamide
• IUPAC传统名: 2-hydroxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenylpropanamide
• 别名: 2-hydroxy-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.32285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0704799
• LogD (pH = 7.4): 1.7141455
• Log P: 1.7361366
• 摩尔折射率: 96.4083 cm^3
• 极化性: 36.681507 Å^3
• 极化表面积: 74.69 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: 0.92
• LOG S: -2.48
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5