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

• ChemBase编号: 825221
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(oc(n1)CN(C(=O)c1cc2nc(oc2cc1)CCCC)C)c1ccccc1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C22H22N4O3/c1-3-4-10-19-23-17-13-16(11-12-18(17)28-19)22(27)26(2)14-20-24-25-21(29-20)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3
• InChIKey: QEJPXRYXMWEURO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.134444
• LogD (pH = 7.4): 3.1344452
• Log P: 3.1344452
• 摩尔折射率: 119.8313 cm^3
• 极化性: 42.60913 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.12
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5