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

• ChemBase编号: 496297
• 分子式: C18H16N6O4
• 平均质量: 380.35744
• 单一同位素质量: 380.12330302
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H16N6O4/c1-10(16-22-18(26)24-23-16)20-17(25)12-8-28-14(21-12)9-27-13-6-2-4-11-5-3-7-19-15(11)13/h2-8,10H,9H2,1H3,(H,20,25)(H2,22,23,24,26)
• InChIKey: GJKGWUVBEFBOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382376
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8817108
• LogD (pH = 7.4): 0.84351206
• Log P: 0.88316166
• 摩尔折射率: 95.795 cm^3
• 极化性: 37.649773 Å^3
• 极化表面积: 130.74 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: 7
• 质子供体: 3
• Log P: -1.5
• LOG S: -2.0
• 极化表面积: 138.79 Å^2
• 可自由旋转的化学键: 6