5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 349419
• 分子式: C21H19F3N2O4
• 平均质量: 420.3817696
• 单一同位素质量: 420.12969176
• SMILES: N1C(=O)CCC1C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H19F3N2O4/c22-21(23,24)30-15-3-1-2-12(9-15)13-4-6-18-14(8-13)10-16(29-18)11-25-20(28)17-5-7-19(27)26-17/h1-4,6,8-9,16-17H,5,7,10-11H2,(H,25,28)(H,26,27)
• InChIKey: MCHYGMWZONEDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 5-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)prolinamide

理论计算性质

JChem

• Acid pKa: 11.362776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3491054
• LogD (pH = 7.4): 3.3490639
• Log P: 3.3491058
• 摩尔折射率: 96.5452 cm^3
• 极化性: 39.399426 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.28
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5