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

• ChemBase编号: 608475
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(sc1)C(=O)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H18N2O4S/c1-9-3-13(22-18-9)4-11-6-21-7-14(11)17-16(20)12-5-15(10(2)19)23-8-12/h3,5,8,11,14H,4,6-7H2,1-2H3,(H,17,20)/t11-,14+/m1/s1
• InChIKey: CWDZIDGGQBONGK-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73701745
• LogD (pH = 7.4): 0.7370227
• Log P: 0.7370229
• 摩尔折射率: 86.1133 cm^3
• 极化性: 32.207184 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.04
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5