(2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase编号: 430185
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)[C@@H](NC(=O)C)CCSC)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)NC(=O)C
• InChI: InChI=1S/C22H28N4O3S/c1-13-11-23-14(2)21(25-13)16-5-6-20-17(9-16)10-18(29-20)12-24-22(28)19(7-8-30-4)26-15(3)27/h5-6,9,11,18-19H,7-8,10,12H2,1-4H3,(H,24,28)(H,26,27)/t18?,19-/m0/s1
• InChIKey: MEZRRJQCJAYFHT-GGYWPGCISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-methioninamide

理论计算性质

Provided by Chembridge

• LOG S: -5.77
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.53

JChem

• 摩尔折射率: 116.9141 cm^3
• 极化性: 46.84949 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
• Acid pKa: 12.731454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9124397
• LogD (pH = 7.4): 0.91247123
• Log P: 0.9124735