5-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 515488
• 分子式: C14H15ClN2O3S
• 平均质量: 326.7985
• 单一同位素质量: 326.04919103
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H15ClN2O3S/c1-8-4-10(20-17-8)5-9-6-19-7-11(9)16-14(18)12-2-3-13(15)21-12/h2-4,9,11H,5-7H2,1H3,(H,16,18)/t9-,11+/m1/s1
• InChIKey: MEDVKCWWCQAWFX-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9494107
• LogD (pH = 7.4): 1.9494157
• Log P: 1.949416
• 摩尔折射率: 79.6752 cm^3
• 极化性: 30.427498 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.12
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4