N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 488492
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H21N5O3/c1-14-11-15(2)26-20(25-14)8-10-24-22(28)18-12-17(30-27-18)13-29-19-7-3-5-16-6-4-9-23-21(16)19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,24,28)
• InChIKey: UHGMEJIJAABJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2526727
• LogD (pH = 7.4): 2.2543344
• Log P: 2.2543623
• 摩尔折射率: 110.6477 cm^3
• 极化性: 42.89615 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.21
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7