N-(2,2-dimethyloxan-4-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 360160
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H23N3O4/c1-21(2)11-15(7-9-28-21)23-20(25)18-12-27-19(24-18)13-26-16-5-6-17-14(10-16)4-3-8-22-17/h3-6,8,10,12,15H,7,9,11,13H2,1-2H3,(H,23,25)
• InChIKey: LTCCWFGGNLOZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7791728
• LogD (pH = 7.4): 1.8305597
• Log P: 1.8312646
• 摩尔折射率: 102.2271 cm^3
• 极化性: 40.726288 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: -4.81
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5