(2S)-1-acetyl-N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 455610
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: N1([C@H](C(=O)NCC2Oc3c(cc(c4cc(c(cc4)C)F)cc3F)C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C23H24F2N2O3/c1-13-5-6-15(10-19(13)24)16-8-17-9-18(30-22(17)20(25)11-16)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8,10-11,18,21H,3-4,7,9,12H2,1-2H3,(H,26,29)/t18?,21-/m0/s1
• InChIKey: BJMNBTKRUFXPRE-ZYZRXSCRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.265323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.11929
• LogD (pH = 7.4): 3.11929
• Log P: 3.11929
• 摩尔折射率: 108.4913 cm^3
• 极化性: 42.421352 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4