(2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine

• ChemBase编号: 780563
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H22N2O4S/c1-12-9-20(10-13(2)23-12)18(21)15-8-14(24-19-15)11-22-16-6-4-5-7-17(16)25-3/h4-8,12-13H,9-11H2,1-3H3/t12-,13+
• InChIKey: WEUVQEQKFZMKOF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7513037
• LogD (pH = 7.4): 2.7513037
• Log P: 2.7513037
• 摩尔折射率: 97.6241 cm^3
• 极化性: 37.20193 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.4
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4