N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 822115
• 分子式: C16H18N2O7S
• 平均质量: 382.38832
• 单一同位素质量: 382.08347193
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2noc(c2)COc2c(OC)cccc2)[C@@H](C1)O
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H18N2O7S/c1-23-14-4-2-3-5-15(14)24-7-10-6-11(18-25-10)16(20)17-12-8-26(21,22)9-13(12)19/h2-6,12-13,19H,7-9H2,1H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: OYNZSAQBPMOHGV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-5-[(2-methoxyphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.241544
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7831215
• LogD (pH = 7.4): -0.783127
• Log P: -0.78312147
• 摩尔折射率: 89.7541 cm^3
• 极化性: 35.435875 Å^3
• 极化表面积: 127.96 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: 8
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.94
• 极化表面积: 127.96 Å^2
• 可自由旋转的化学键: 6