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

• ChemBase编号: 474795
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13(2)11-22(3)19(23)16-10-15(25-21-16)12-24-17-8-4-6-14-7-5-9-20-18(14)17/h4-10,13H,11-12H2,1-3H3
• InChIKey: JZFLORHXWMAQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.909463
• LogD (pH = 7.4): 2.910383
• Log P: 2.9103947
• 摩尔折射率: 94.6186 cm^3
• 极化性: 37.083717 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5