(1S,4S)-2-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 702006
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H20N2O3S/c1-24-17-5-3-2-4-16(17)22-11-14-9-15(19-23-14)18(21)20-10-12-6-7-13(20)8-12/h2-5,9,12-13H,6-8,10-11H2,1H3/t12-,13-/m0/s1
• InChIKey: ZJQMWHPCEGKCLJ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9382272
• LogD (pH = 7.4): 2.9382272
• Log P: 2.9382272
• 摩尔折射率: 94.2642 cm^3
• 极化性: 35.764217 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.93
• LOG S: -3.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4