5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole

• ChemBase编号: 434377
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)C2ON=C(C2)Cc2ccc(cc2)OC)CC(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c1-27-18-8-6-15(7-9-18)12-17-13-21(28-24-17)22(26)25-11-10-16(14-25)19-4-2-3-5-20(19)23/h2-9,16,21H,10-14H2,1H3
• InChIKey: WNMDFNICKAQKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
• 别名: 5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-(4-methoxybenzyl)-4,5-dihydroisoxazole

理论计算性质

JChem

• Acid pKa: 15.37572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4839244
• LogD (pH = 7.4): 3.4863253
• Log P: 3.486356
• 摩尔折射率: 103.5937 cm^3
• 极化性: 39.851486 Å^3
• 极化表面积: 51.13 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: 4.47
• LOG S: -3.98
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4