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

• ChemBase编号: 444159
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H19N3O4/c1-23-10-4-9-20-18(22)15-11-14(25-21-15)12-24-16-7-2-5-13-6-3-8-19-17(13)16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,22)
• InChIKey: NAFOLGDYNWGXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-methoxypropyl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4544679
• LogD (pH = 7.4): 1.4553816
• Log P: 1.4553998
• 摩尔折射率: 91.8866 cm^3
• 极化性: 35.945194 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.22
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7