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

• ChemBase编号: 464248
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(noc1C)c1ccccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C17H20N2O4/c1-3-22-14-10-21-9-13(14)18-17(20)15-11(2)23-19-16(15)12-7-5-4-6-8-12/h4-8,13-14H,3,9-10H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: YRZSECDPEIQOQH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.8556106
• Log P: 1.8556107
• 摩尔折射率: 85.596 cm^3
• 极化性: 33.57895 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.899671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8556097

Provided by Chembridge

• Log P: 0.66
• LOG S: -2.07
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1