5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 560219
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)CC2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H23FN2O3/c1-15-3-8-20(11-16(15)2)28-14-21-12-22(25-29-21)23(27)26-10-9-18(13-26)17-4-6-19(24)7-5-17/h3-8,11-12,18H,9-10,13-14H2,1-2H3
• InChIKey: LLNIRELUPLBLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.582556
• LogD (pH = 7.4): 4.582556
• Log P: 4.582556
• 摩尔折射率: 109.3595 cm^3
• 极化性: 40.699303 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: 4.07
• LOG S: -6.57
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5