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

• ChemBase编号: 440547
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)NC(=O)C
• InChI: InChI=1S/C22H27N3O3S/c1-14-6-5-10-23-20(14)18-8-4-7-16-12-17(28-21(16)18)13-24-22(27)19(9-11-29-3)25-15(2)26/h4-8,10,17,19H,9,11-13H2,1-3H3,(H,24,27)(H,25,26)/t17?,19-/m0/s1
• InChIKey: PUFOBCXXFSVLKM-NNBQYGFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.665219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3624215
• LogD (pH = 7.4): 2.3805878
• Log P: 2.380827
• 摩尔折射率: 114.9292 cm^3
• 极化性: 45.982502 Å^3
• 极化表面积: 80.32 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: 1.96
• LOG S: -5.68
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7