N-(1-methoxy-2-methylpropan-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 829209
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC(COC)(C)C
• Canonical SMILES: COCC(NC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)(C)C
• InChI: InChI=1S/C19H21N3O4/c1-19(2,12-24-3)22-18(23)16-10-26-17(21-16)11-25-14-6-7-15-13(9-14)5-4-8-20-15/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: DPGLSMGVBBNJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxy-2-methylpropan-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-methoxy-2-methylpropan-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxy-1,1-dimethylethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.439503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7710112
• LogD (pH = 7.4): 1.8223991
• Log P: 1.8231031
• 摩尔折射率: 94.7951 cm^3
• 极化性: 37.772854 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7