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

• ChemBase编号: 741812
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1onc2c1cccc2)CC
• InChI: InChI=1S/C15H16N4O4/c1-3-19(8-13-16-12(9-21-2)18-22-13)15(20)14-10-6-4-5-7-11(10)17-23-14/h4-7H,3,8-9H2,1-2H3
• InChIKey: WOBPEPKAGNTENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2937415
• LogD (pH = 7.4): 1.2937416
• Log P: 1.2937416
• 摩尔折射率: 82.7096 cm^3
• 极化性: 31.339962 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.1
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6