4-methyl-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 548495
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1CCNC(=O)c1ccc(cc1)C)C1COCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H19N3O3/c1-11-2-4-12(5-3-11)16(20)17-8-6-14-18-15(19-22-14)13-7-9-21-10-13/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: NCOGEAOATJOZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-methyl-N-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.237521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9316622
• LogD (pH = 7.4): 1.9316624
• Log P: 1.9316624
• 摩尔折射率: 82.9495 cm^3
• 极化性: 30.60416 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.22
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5