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

• ChemBase编号: 635535
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: C(=O)(c1ncc(nc1)O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C14H16N4O4/c1-8-2-10(22-18-8)3-9-6-21-7-12(9)17-14(20)11-4-16-13(19)5-15-11/h2,4-5,9,12H,3,6-7H2,1H3,(H,16,19)(H,17,20)/t9-,12+/m1/s1
• InChIKey: FVMZKBJJROVFDD-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.707669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4921402
• LogD (pH = 7.4): -0.4942104
• Log P: -0.49210835
• 摩尔折射率: 76.4292 cm^3
• 极化性: 28.650547 Å^3
• 极化表面积: 110.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.1
• 极化表面积: 110.37 Å^2
• 可自由旋转的化学键: 4