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

• ChemBase编号: 492897
• 分子式: C20H23ClN4O3S
• 平均质量: 434.93962
• 单一同位素质量: 434.1179393
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)[C@@H](NC(=O)C)CCSC)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1cnccn1)NC(=O)C
• InChI: InChI=1S/C20H23ClN4O3S/c1-12(26)25-17(3-6-29-2)20(27)24-10-15-8-13-7-14(21)9-16(19(13)28-15)18-11-22-4-5-23-18/h4-5,7,9,11,15,17H,3,6,8,10H2,1-2H3,(H,24,27)(H,25,26)/t15?,17-/m0/s1
• InChIKey: HADUFLSCLLXPCN-LWKPJOBUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2537749
• LogD (pH = 7.4): 1.2537711
• Log P: 1.2537779
• 摩尔折射率: 112.5359 cm^3
• 极化性: 45.205917 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.2
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7