N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 416212
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](COC1)OCC)c1ccccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O4/c1-2-23-14-11-22-10-13(14)18-15(21)8-9-16-19-17(20-24-16)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: FHHCGRUCEHUBCB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.995879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6554371
• LogD (pH = 7.4): 1.6554362
• Log P: 1.6554371
• 摩尔折射率: 98.3451 cm^3
• 极化性: 34.184242 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7