N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 656124
• 分子式: C12H20N2O3S
• 平均质量: 272.3638
• 单一同位素质量: 272.11946351
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)C(C)C)CO
• InChI: InChI=1S/C12H20N2O3S/c1-8(2)11-6-10(14-17-11)12(16)13-9(7-15)4-5-18-3/h6,8-9,15H,4-5,7H2,1-3H3,(H,13,16)/t9-/m0/s1
• InChIKey: HCMRKROAEKFQIW-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.489816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2629157
• LogD (pH = 7.4): 1.2629128
• Log P: 1.2629158
• 摩尔折射率: 73.0482 cm^3
• 极化性: 27.544231 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.84
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7