N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 776614
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H19N3O4/c1-10-6-12(23-18-10)7-11-8-22-9-13(11)17-16(21)15(20)14-4-3-5-19(14)2/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)/t11-,13+/m1/s1
• InChIKey: GAWIAEWTYYXXRC-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.640872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34970844
• LogD (pH = 7.4): 0.34969187
• Log P: 0.349714
• 摩尔折射率: 83.2951 cm^3
• 极化性: 31.334959 Å^3
• 极化表面积: 86.36 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.37
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5