5-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 603214
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: s1c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1C(=O)O
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H16N2O5S/c1-8-4-10(22-17-8)5-9-6-21-7-11(9)16-14(18)12-2-3-13(23-12)15(19)20/h2-4,9,11H,5-7H2,1H3,(H,16,18)(H,19,20)/t9-,11+/m1/s1
• InChIKey: NVBSDRYUQVILKW-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-[({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.294641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2193578
• LogD (pH = 7.4): -2.4580119
• Log P: 0.96939766
• 摩尔折射率: 82.7508 cm^3
• 极化性: 30.903675 Å^3
• 极化表面积: 101.66 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.39
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5