N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide

• ChemBase编号: 695740
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H18N4O3/c1-10-13(11(2)22-17-10)5-7-16(21)20(3)9-12-4-6-14-15(8-12)19-23-18-14/h4,6,8H,5,7,9H2,1-3H3
• InChIKey: BOPAPWUGYNBXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3,5-dimethylisoxazol-4-yl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4658911
• LogD (pH = 7.4): 1.4659443
• Log P: 1.465945
• 摩尔折射率: 85.4548 cm^3
• 极化性: 32.505547 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.78
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5