(2S,6S)-6-butyl-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 568421
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2[C@H](C=CC[C@@H]2CC=C)CCCC)noc(c1)COc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)c1noc(c1)COc1ccccc1)CCCC
• InChI: InChI=1S/C23H28N2O3/c1-3-5-11-19-13-9-12-18(10-4-2)25(19)23(26)22-16-21(28-24-22)17-27-20-14-7-6-8-15-20/h4,6-9,13-16,18-19H,2-3,5,10-12,17H2,1H3/t18-,19-/m0/s1
• InChIKey: CBDVKACRVRXVGB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-6-butyl-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-2-butyl-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2-allyl-6-butyl-1-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.060702
• LogD (pH = 7.4): 5.060702
• Log P: 5.060702
• 摩尔折射率: 111.7904 cm^3
• 极化性: 42.147507 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7