N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide

• ChemBase编号: 771341
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1c1cc(NC(=O)C2COCC2)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1COCC1)Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-2-3-8-17(13)18-22-20(26-23-18)14-6-4-7-16(11-14)21-19(24)15-9-10-25-12-15/h2-8,11,15H,9-10,12H2,1H3,(H,21,24)
• InChIKey: BCXMRBWKJIVIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide
• IUPAC传统名: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}oxolane-3-carboxamide
• 别名: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 极化性: 38.12388 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.5777025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0601907
• LogD (pH = 7.4): 4.0601907
• Log P: 4.0601907
• 摩尔折射率: 121.0867 cm^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.38