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

• ChemBase编号: 327719
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H21N3O3/c1-2-7-20(8-9-20)23-19(24)17-12-26-18(22-17)13-25-15-5-6-16-14(11-15)4-3-10-21-16/h3-6,10-12H,2,7-9,13H2,1H3,(H,23,24)
• InChIKey: GFNUGTCTHDFHNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8340673
• LogD (pH = 7.4): 2.8854554
• Log P: 2.8861592
• 摩尔折射率: 95.669 cm^3
• 极化性: 38.186268 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.53
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7