N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 754836
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1CCNC(=O)C1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-16(13-7-4-10-21-13)17-9-8-15-18-14(19-22-15)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,20)
• InChIKey: DGYBXTGHRGRHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]oxolane-2-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.506642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7986063
• LogD (pH = 7.4): 1.7986063
• Log P: 1.7986063
• 摩尔折射率: 81.7037 cm^3
• 极化性: 30.88672 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.83
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6