N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 573850
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25FN2O4/c1-4-23(15-8-9-27-20(2,3)11-15)19(24)17-12-26-18(22-17)13-25-16-7-5-6-14(21)10-16/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3
• InChIKey: QRROZHSVPNHBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-[(3-fluorophenoxy)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): 2.396796
• LogD (pH = 7.4): 2.396796
• Log P: 2.396796
• 摩尔折射率: 98.1675 cm^3
• 极化性: 37.53382 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6