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

• ChemBase编号: 358383
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H20N4O3/c1-26(13-10-17-8-2-3-11-23-17)22(27)18-14-29-20(25-18)15-28-19-9-4-6-16-7-5-12-24-21(16)19/h2-9,11-12,14H,10,13,15H2,1H3
• InChIKey: JMFNSJADXIHHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1769907
• LogD (pH = 7.4): 2.221292
• Log P: 2.2218883
• 摩尔折射率: 106.2242 cm^3
• 极化性: 42.0914 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7