2-(3-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 323344
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H19FN2O4/c1-22-9-12-5-6-20(8-12)17(21)15-10-24-16(19-15)11-23-14-4-2-3-13(18)7-14/h2-4,7,10,12H,5-6,8-9,11H2,1H3
• InChIKey: ITMARZWSUKCKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(3-fluorophenoxy)methyl]-4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4004251
• LogD (pH = 7.4): 1.4004251
• Log P: 1.4004251
• 摩尔折射率: 84.4801 cm^3
• 极化性: 32.053707 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: 0.39
• LOG S: -3.53
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5