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

• ChemBase编号: 365470
• 分子式: C21H16N4O5
• 平均质量: 404.37554
• 单一同位素质量: 404.11206963
• SMILES: c1(cc(no1)Cc1cc2c(OCO2)cc1)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H16N4O5/c26-20(22-11-19-23-24-21(29-19)14-4-2-1-3-5-14)18-10-15(25-30-18)8-13-6-7-16-17(9-13)28-12-27-16/h1-7,9-10H,8,11-12H2,(H,22,26)
• InChIKey: MQYLQUYYFKEDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.089845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7249004
• LogD (pH = 7.4): 1.7248231
• Log P: 1.7249017
• 摩尔折射率: 116.3997 cm^3
• 极化性: 39.865513 Å^3
• 极化表面积: 112.51 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: 8
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.0
• 极化表面积: 112.51 Å^2
• 可自由旋转的化学键: 6