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: 580728
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(noc1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-12-7-15(26-21-12)8-14-9-24-11-17(14)20-19(23)16-10-25-22-18(16)13-5-3-2-4-6-13/h2-7,10,14,17H,8-9,11H2,1H3,(H,20,23)/t14-,17+/m1/s1
• InChIKey: PQLRROBMMJVTNH-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]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: 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: 13.484083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6641097
• LogD (pH = 7.4): 1.6641147
• Log P: 1.6641151
• 摩尔折射率: 95.0268 cm^3
• 极化性: 36.630795 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: 0.45
• LOG S: -2.16
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5