3-[(3-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 340939
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C1(C(=O)NC2CC(OCC2)(C)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)Cl)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-18(2)11-14(6-7-23-18)20-17(22)16-10-15(21-24-16)9-12-4-3-5-13(19)8-12/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,20,22)
• InChIKey: BZIMXQDFKOAWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.293233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6323307
• LogD (pH = 7.4): 2.635418
• Log P: 2.6354575
• 摩尔折射率: 92.2471 cm^3
• 极化性: 36.18196 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.27
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4