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

• ChemBase编号: 382453
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H23N3O4/c1-21(2)11-15(8-10-28-21)23-20(25)16-12-27-18(24-16)13-26-17-7-3-5-14-6-4-9-22-19(14)17/h3-7,9,12,15H,8,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: GEWBLYFKIZAAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8303399
• LogD (pH = 7.4): 1.8312485
• Log P: 1.8312646
• 摩尔折射率: 102.2271 cm^3
• 极化性: 40.732723 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.84
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5