N,N-dipropyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 847830
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CCC
• InChI: InChI=1S/C20H23N3O3/c1-3-10-23(11-4-2)20(24)19-13-17(26-22-19)14-25-16-7-8-18-15(12-16)6-5-9-21-18/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: HQQROQNSMGNZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dipropyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-dipropyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N,N-dipropyl-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3723745
• LogD (pH = 7.4): 3.4240477
• Log P: 3.4247522
• 摩尔折射率: 99.4196 cm^3
• 极化性: 38.91881 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8