3-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]-N-phenylpropanamide

• ChemBase编号: 586226
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(C(=O)NCCC(=O)Nc2ccccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c25-18(23-17-6-2-1-3-7-17)8-10-22-20(26)19(16-5-4-9-21-15-16)24-11-13-27-14-12-24/h1-7,9,15,19H,8,10-14H2,(H,22,26)(H,23,25)
• InChIKey: OZWKZOGQMLWZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]-N-phenylpropanamide
• IUPAC传统名: 3-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]-N-phenylpropanamide
• 别名: N~3~-[morpholin-4-yl(pyridin-3-yl)acetyl]-N~1~-phenyl-beta-alaninamide

理论计算性质

JChem

• Log P: 0.7344407
• 摩尔折射率: 103.1284 cm^3
• 极化性: 39.49437 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.091263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6032453
• LogD (pH = 7.4): 0.73252654

Provided by Chembridge

• Log P: 0.41
• LOG S: -0.94
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2