3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase编号: 376643
• 分子式: C28H29F3N2O3
• 平均质量: 498.5366696
• 单一同位素质量: 498.21302746
• SMILES: C(c1c(CCNC(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)cccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCc2ccccc2C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C28H29F3N2O3/c1-36-24-11-10-20(21-7-3-4-8-22(21)24)18-27(16-13-26(35)33-27)15-12-25(34)32-17-14-19-6-2-5-9-23(19)28(29,30)31/h2-11H,12-18H2,1H3,(H,32,34)(H,33,35)
• InChIKey: WEXPQTSRFNATAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-{2-[2-(trifluoromethyl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.961588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.56024
• LogD (pH = 7.4): 4.56024
• Log P: 4.56024
• 摩尔折射率: 131.6979 cm^3
• 极化性: 50.972958 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.72
• LOG S: -5.12
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8