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

• ChemBase编号: 373907
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H15N5O4/c1-11-21-22-16(26-11)9-20-18(24)14-8-13(27-23-14)10-25-15-6-2-4-12-5-3-7-19-17(12)15/h2-8H,9-10H2,1H3,(H,20,24)
• InChIKey: ZIOPSFVBEJUHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34362757
• LogD (pH = 7.4): 0.3445329
• Log P: 0.34455955
• 摩尔折射率: 95.2836 cm^3
• 极化性: 36.24169 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: -0.31
• LOG S: -2.91
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 6