N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 789190
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1c(noc1CC)CN(C(=O)c1cc2nc(oc2cc1)CCCc1ccccc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H24N4O3/c1-3-21-25-20(26-30-21)15-27(2)23(28)17-12-13-19-18(14-17)24-22(29-19)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3
• InChIKey: QESSABXWHRNSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4328284
• LogD (pH = 7.4): 4.43283
• Log P: 4.43283
• 摩尔折射率: 113.7665 cm^3
• 极化性: 43.611973 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.62
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8