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

• ChemBase编号: 382704
• 分子式: C20H23ClN4O3S
• 平均质量: 434.93962
• 单一同位素质量: 434.1179393
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)NC(=O)C
• InChI: InChI=1S/C20H23ClN4O3S/c1-12(26)25-18(3-4-29-2)20(27)24-10-16-6-14-5-13(7-17(21)19(14)28-16)15-8-22-11-23-9-15/h5,7-9,11,16,18H,3-4,6,10H2,1-2H3,(H,24,27)(H,25,26)/t16?,18-/m0/s1
• InChIKey: PGEVFUWWTOVRMQ-DAFXYXGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.02044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3797375
• LogD (pH = 7.4): 1.3797524
• Log P: 1.3797619
• 摩尔折射率: 113.886 cm^3
• 极化性: 45.22787 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: 1.4
• LOG S: -5.12
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7