3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 334014
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCc1cc(no1)O
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1onc(c1)O)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-7-16-10-6-11-18(15-8-4-3-5-9-15)22(16)20(24)13-12-17-14-19(23)21-25-17/h2-6,8-9,11,14,16,18H,1,7,10,12-13H2,(H,21,23)/t16-,18+/m1/s1
• InChIKey: KVJNERASIAINEY-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 5-{3-[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4985
• LogD (pH = 7.4): 2.2879784
• Log P: 3.6237738
• 摩尔折射率: 98.3254 cm^3
• 极化性: 36.757748 Å^3
• 极化表面积: 66.57 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: 2.45
• LOG S: -3.76
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6