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

• ChemBase编号: 819885
• 分子式: C23H26F2N2O3S
• 平均质量: 448.5259464
• 单一同位素质量: 448.16322014
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C)NC(=O)C
• InChI: InChI=1S/C23H26F2N2O3S/c1-13-4-5-15(10-19(13)24)16-8-17-9-18(30-22(17)20(25)11-16)12-26-23(29)21(6-7-31-3)27-14(2)28/h4-5,8,10-11,18,21H,6-7,9,12H2,1-3H3,(H,26,29)(H,27,28)/t18?,21-/m0/s1
• InChIKey: BJALQMGUGGZMML-ZYZRXSCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.061939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4980528
• LogD (pH = 7.4): 3.4980445
• Log P: 3.4980528
• 摩尔折射率: 117.8909 cm^3
• 极化性: 46.20568 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -6.97
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7