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

• ChemBase编号: 617664
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H18N4O4/c1-13-9-15(23-28-13)10-24(2)20(25)16-11-27-18(22-16)12-26-17-7-3-5-14-6-4-8-21-19(14)17/h3-9,11H,10,12H2,1-2H3
• InChIKey: DJRQACFCHMFEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(5-methylisoxazol-3-yl)methyl]-2-[(quinolin-8-yloxy)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): 1.7657287
• LogD (pH = 7.4): 1.7666429
• Log P: 1.7666546
• 摩尔折射率: 100.2734 cm^3
• 极化性: 38.917637 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.79
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6