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

• ChemBase编号: 447987
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: s1c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1C(=O)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C16H18N2O4S/c1-9-5-12(22-18-9)6-11-7-21-8-13(11)17-16(20)15-4-3-14(23-15)10(2)19/h3-5,11,13H,6-8H2,1-2H3,(H,17,20)/t11-,13+/m1/s1
• InChIKey: HOXYBBAMMVOUQZ-YPMHNXCESA-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-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.361326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86945695
• LogD (pH = 7.4): 0.8694618
• Log P: 0.86946225
• 摩尔折射率: 85.8974 cm^3
• 极化性: 32.212578 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: 0.54
• LOG S: -2.1
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5