(2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase编号: 606495
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H](NC(=O)C)CC(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C)NC(=O)C)C
• InChI: InChI=1S/C26H31FN2O4/c1-14(2)8-24(29-17(5)31)26(32)28-13-20-11-19-9-15(3)10-22(25(19)33-20)21-12-18(16(4)30)6-7-23(21)27/h6-7,9-10,12,14,20,24H,8,11,13H2,1-5H3,(H,28,32)(H,29,31)/t20?,24-/m0/s1
• InChIKey: AEFQZIGOWXFLME-JWIMYKKASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.635338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5156803
• LogD (pH = 7.4): 3.515678
• Log P: 3.5156803
• 摩尔折射率: 124.6622 cm^3
• 极化性: 49.04926 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.29
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7