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

• ChemBase编号: 659377
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O3S/c1-3-13-4-5-15(22-13)16(19)17-14-9-20-8-11(14)7-12-6-10(2)18-21-12/h4-6,11,14H,3,7-9H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: ZMINGYKNDZESTE-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2697995
• LogD (pH = 7.4): 2.2698047
• Log P: 2.2698047
• 摩尔折射率: 85.2908 cm^3
• 极化性: 32.00887 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5