N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoacetamide

• ChemBase编号: 430577
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)C(=O)Nc2noc(c2)C)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)C(=O)Nc1noc(c1)C)CC=C)C
• InChI: InChI=1S/C18H23N3O3/c1-5-7-14-9-12(3)10-15(8-6-2)21(14)18(23)17(22)19-16-11-13(4)24-20-16/h5-6,9,11,14-15H,1-2,7-8,10H2,3-4H3,(H,19,20,22)/t14-,15-/m0/s1
• InChIKey: GHNFQNFZGSIPOG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoacetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoacetamide
• 别名: 2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.256397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.016586
• LogD (pH = 7.4): 3.0160196
• Log P: 3.0165935
• 摩尔折射率: 95.7991 cm^3
• 极化性: 34.82622 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.87
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6