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

• ChemBase编号: 512243
• 分子式: C25H29FN2O4S
• 平均质量: 472.5721632
• 单一同位素质量: 472.18320664
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H](NC(=O)C)CCSC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C)NC(=O)C
• InChI: InChI=1S/C25H29FN2O4S/c1-14-9-18-11-19(13-27-25(31)23(7-8-33-4)28-16(3)30)32-24(18)21(10-14)20-12-17(15(2)29)5-6-22(20)26/h5-6,9-10,12,19,23H,7-8,11,13H2,1-4H3,(H,27,31)(H,28,30)/t19?,23-/m0/s1
• InChIKey: SXJHKMWMJMEVSP-BVHINDKJSA-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-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-methioninamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.48
• 极化表面积: 84.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.541519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9129984
• LogD (pH = 7.4): 2.9129958
• Log P: 2.9129984
• 摩尔折射率: 128.0773 cm^3
• 极化性: 50.273 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9