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

• ChemBase编号: 578551
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-3-4-11-22(2)19(23)15-12-25-17(21-15)13-24-16-9-5-7-14-8-6-10-20-18(14)16/h5-10,12H,3-4,11,13H2,1-2H3
• InChIKey: IQGILXXWQAKBKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7195773
• LogD (pH = 7.4): 2.7204902
• Log P: 2.720502
• 摩尔折射率: 93.4649 cm^3
• 极化性: 37.079334 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.22
• LOG S: -2.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5