N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 467468
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)C(=O)Nc1noc(c1)C)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-3-8-16-11-7-12-17(15-9-5-4-6-10-15)23(16)20(25)19(24)21-18-13-14(2)26-22-18/h3-7,9-10,12-13,16-17H,1,8,11H2,2H3,(H,21,22,24)/t16-,17+/m1/s1
• InChIKey: GVJILEVUMCGRBA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-2-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: 2-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.25553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4777868
• LogD (pH = 7.4): 3.477219
• Log P: 3.4777944
• 摩尔折射率: 102.212 cm^3
• 极化性: 37.284286 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5