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

• ChemBase编号: 716179
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC1CCC1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-13-6-2-7-13)14-10-24-16(21-14)11-23-15-8-1-4-12-5-3-9-19-17(12)15/h1,3-5,8-10,13H,2,6-7,11H2,(H,20,22)
• InChIKey: OKMOPNVRIJNKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0821354
• LogD (pH = 7.4): 2.083044
• Log P: 2.08306
• 摩尔折射率: 86.5068 cm^3
• 极化性: 34.5118 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5