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

• ChemBase编号: 720250
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1c(onc1c1ccccc1)C(NC(=O)c1noc(c1)COc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O4/c1-14-9-10-18(11-15(14)2)29-13-19-12-20(26-30-19)22(28)24-16(3)23-25-21(27-31-23)17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,24,28)
• InChIKey: AQCXKMQMECOWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8998995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.834276
• LogD (pH = 7.4): 4.834264
• Log P: 4.8342767
• 摩尔折射率: 126.5995 cm^3
• 极化性: 43.47292 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.4
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7