3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 354464
• 分子式: C25H25F3N2O4
• 平均质量: 474.4722096
• 单一同位素质量: 474.17664195
• SMILES: C(C(F)(F)F)(c1occc1)NC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NC(C(F)(F)F)c2ccco2)CCC(=O)N1
• InChI: InChI=1S/C25H25F3N2O4/c1-33-19-9-8-16(17-5-2-3-6-18(17)19)15-24(13-11-22(32)30-24)12-10-21(31)29-23(25(26,27)28)20-7-4-14-34-20/h2-9,14,23H,10-13,15H2,1H3,(H,29,31)(H,30,32)
• InChIKey: CDAKWUZIZWNSFH-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-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.193235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.468762
• LogD (pH = 7.4): 3.462701
• Log P: 3.4688401
• 摩尔折射率: 118.4804 cm^3
• 极化性: 46.098053 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.26
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7