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

• ChemBase编号: 383769
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H19N3O4/c1-10-5-13(23-19-10)6-12-8-22-9-14(12)18-16(20)11-3-4-17-15(7-11)21-2/h3-5,7,12,14H,6,8-9H2,1-2H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: OZAGUWRVUUVFNX-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.879366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4855751
• LogD (pH = 7.4): 0.48560727
• Log P: 0.4856078
• 摩尔折射率: 83.4404 cm^3
• 极化性: 31.375689 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.93
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5