(2S,6S)-4-methyl-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 515870
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1noc(c1)COc1ccccc1SC)CC=C)C
• InChI: InChI=1S/C24H28N2O3S/c1-5-9-18-13-17(3)14-19(10-6-2)26(18)24(27)21-15-20(29-25-21)16-28-22-11-7-8-12-23(22)30-4/h5-8,11-13,15,18-19H,1-2,9-10,14,16H2,3-4H3/t18-,19-/m0/s1
• InChIKey: UKJLGXGMAZHJOR-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-[(5-{[2-(methylthio)phenoxy]methyl}-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): 5.1837234
• LogD (pH = 7.4): 5.1837234
• Log P: 5.1837234
• 摩尔折射率: 124.2744 cm^3
• 极化性: 46.795753 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: 4.6
• LOG S: -6.0
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8