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

• ChemBase编号: 450283
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC1(OCCC1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1(C)CCCO1
• InChI: InChI=1S/C20H21N3O4/c1-20(8-4-10-27-20)13-22-19(24)15-11-26-17(23-15)12-25-16-7-2-5-14-6-3-9-21-18(14)16/h2-3,5-7,9,11H,4,8,10,12-13H2,1H3,(H,22,24)
• InChIKey: YOLQOQKYPYELEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.181084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8711678
• LogD (pH = 7.4): 1.8720745
• Log P: 1.8720925
• 摩尔折射率: 97.5875 cm^3
• 极化性: 38.89393 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6