N,4-dimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 407911
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(C(=O)N(Cc2nc(on2)c2ccccc2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-10-13(21-9-16-10)15(20)19(2)8-12-17-14(22-18-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: VWMPVIUOWKFOHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3366822
• LogD (pH = 7.4): 1.3366823
• Log P: 1.3366823
• 摩尔折射率: 89.9492 cm^3
• 极化性: 29.629951 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4