5-{[benzyl(methyl)amino]methyl}-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 537265
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2noc(c2)CN(Cc2ccccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3O5S/c1-20(8-12-5-3-2-4-6-12)9-13-7-14(19-25-13)17(22)18-15-10-26(23,24)11-16(15)21/h2-7,15-16,21H,8-11H2,1H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: SSJHDEOZGYZZFO-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91301984
• LogD (pH = 7.4): -0.5341707
• Log P: -0.52638215
• 摩尔折射率: 95.3704 cm^3
• 极化性: 37.324154 Å^3
• 极化表面积: 112.74 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: 7
• 质子供体: 2
• Log P: -1.35
• LOG S: -2.12
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 6