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

• ChemBase编号: 661666
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c2nccnc2ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H18N4O3/c1-11-7-13(25-22-11)8-12-9-24-10-16(12)21-18(23)14-3-2-4-15-17(14)20-6-5-19-15/h2-7,12,16H,8-10H2,1H3,(H,21,23)/t12-,16+/m1/s1
• InChIKey: AOJHFEADURUYCQ-WBMJQRKESA-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]quinoxaline-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoxaline-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5923174
• LogD (pH = 7.4): 0.5923264
• Log P: 0.5923265
• 摩尔折射率: 90.213 cm^3
• 极化性: 35.41239 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4