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

• ChemBase编号: 677330
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(c1c(nccc1)OCC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCOc1ncccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-3-23-17-14(5-4-6-18-17)16(21)19-15-10-22-9-12(15)8-13-7-11(2)20-24-13/h4-7,12,15H,3,8-10H2,1-2H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: DRWHUAKETVRAGS-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8423497
• LogD (pH = 7.4): 0.84241426
• Log P: 0.84241575
• 摩尔折射率: 88.189 cm^3
• 极化性: 33.20723 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6