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

• ChemBase编号: 665163
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H19N3O4/c1-14-8-9-16(28-14)11-24(2)21(25)17-12-27-19(23-17)13-26-18-7-3-5-15-6-4-10-22-20(15)18/h3-10,12H,11,13H2,1-2H3
• InChIKey: QQPDFIYEDIGNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)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): 2.3799593
• LogD (pH = 7.4): 2.3808722
• Log P: 2.380884
• 摩尔折射率: 101.7445 cm^3
• 极化性: 39.7839 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 2.5
• LOG S: -3.48
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6