N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 756407
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H17N5O4/c1-11(19-24-23-12(2)28-19)21-18(25)14-9-27-16(22-14)10-26-15-7-3-5-13-6-4-8-20-17(13)15/h3-9,11H,10H2,1-2H3,(H,21,25)
• InChIKey: ICDFUWHMTXOAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.973268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6429103
• LogD (pH = 7.4): 0.6438132
• Log P: 0.6438351
• 摩尔折射率: 98.4944 cm^3
• 极化性: 38.06964 Å^3
• 极化表面积: 116.17 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: -0.19
• LOG S: -3.11
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 6