N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 619281
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2ccc(SC)cc2)COC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-7-15(23-20-12)9-14-10-22-11-17(14)19-18(21)8-13-3-5-16(24-2)6-4-13/h3-7,14,17H,8-11H2,1-2H3,(H,19,21)/t14-,17+/m1/s1
• InChIKey: MUQUFLYEPJSABE-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.870335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8748711
• LogD (pH = 7.4): 1.8748764
• Log P: 1.8748765
• 摩尔折射率: 95.6309 cm^3
• 极化性: 36.62081 Å^3
• 极化表面积: 64.36 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: 1.23
• LOG S: -2.78
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6