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

• ChemBase编号: 848997
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-12-7-15(25-21-12)8-14-10-24-11-17(14)20-19(23)16-9-18(26-22-16)13-5-3-2-4-6-13/h2-7,9,14,17H,8,10-11H2,1H3,(H,20,23)/t14-,17+/m1/s1
• InChIKey: BJEGETCKQIRRSO-PBHICJAKSA-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]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.831349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5841109
• LogD (pH = 7.4): 1.5841147
• Log P: 1.5841162
• 摩尔折射率: 94.9043 cm^3
• 极化性: 36.636585 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: 0.84
• LOG S: -2.49
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5