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

• ChemBase编号: 406943
• 分子式: C23H27FN2O4S
• 平均质量: 446.5348832
• 单一同位素质量: 446.16755657
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)[C@@H](NC(=O)C)CC(C)C)sc(cc1)C(=O)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)NC(=O)C)C
• InChI: InChI=1S/C23H27FN2O4S/c1-12(2)7-19(26-14(4)28)23(29)25-11-17-9-15-8-16(24)10-18(22(15)30-17)21-6-5-20(31-21)13(3)27/h5-6,8,10,12,17,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t17?,19-/m0/s1
• InChIKey: QXVLBGOSZCARLE-NNBQYGFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.296709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9118462
• LogD (pH = 7.4): 2.9118414
• Log P: 2.9118464
• 摩尔折射率: 116.295 cm^3
• 极化性: 45.99832 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: 3.98
• LOG S: -5.55
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7