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

• ChemBase编号: 441750
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H18F2N2O3/c22-16-3-1-14(2-4-16)15-9-10-25(11-15)21(26)19-12-28-20(24-19)13-27-18-7-5-17(23)6-8-18/h1-8,12,15H,9-11,13H2
• InChIKey: OMHDJWLOHXASFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4289265
• LogD (pH = 7.4): 3.4289265
• Log P: 3.4289265
• 摩尔折射率: 98.2104 cm^3
• 极化性: 36.909527 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.38
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5