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

• ChemBase编号: 437137
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-12-8-16(27-22-12)9-15-10-25-11-17(15)21-20(24)18-13(2)26-23-19(18)14-6-4-3-5-7-14/h3-8,15,17H,9-11H2,1-2H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: QZGDVMQTLWXXNF-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.86367
• LogD (pH = 7.4): 1.8636762
• Log P: 1.8636764
• 摩尔折射率: 100.1765 cm^3
• 极化性: 38.391262 Å^3
• 极化表面积: 90.39 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: 0.91
• LOG S: -2.66
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5