N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 613712
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCCC(c2occc2)c2ccc(cc2)F)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCC(c2ccco2)c2ccc(cc2)F)CCC(=O)N1
• InChI: InChI=1S/C28H31FN2O3S/c1-35-23-10-4-20(5-11-23)19-28(16-13-27(33)31-28)15-12-26(32)30-17-14-24(25-3-2-18-34-25)21-6-8-22(29)9-7-21/h2-11,18,24H,12-17,19H2,1H3,(H,30,32)(H,31,33)
• InChIKey: YENFJUOFBKHZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.8805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.469189
• LogD (pH = 7.4): 4.4691896
• Log P: 4.4691896
• 摩尔折射率: 137.4986 cm^3
• 极化性: 52.861492 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.65
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 10