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

• ChemBase编号: 649721
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C)O
• InChI: InChI=1S/C18H19N3O4/c1-12(22)9-21(2)18(23)14-10-25-16(20-14)11-24-15-7-3-5-13-6-4-8-19-17(13)15/h3-8,10,12,22H,9,11H2,1-2H3
• InChIKey: DWLIGFJJALFHSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1221513
• LogD (pH = 7.4): 1.1230643
• Log P: 1.123076
• 摩尔折射率: 90.3024 cm^3
• 极化性: 35.86936 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.2
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6