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

• ChemBase编号: 643549
• 分子式: C24H27N3O3S2
• 平均质量: 469.61948
• 单一同位素质量: 469.14938374
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)[C@@H](NC(=O)C)CCSC)nc2c(s1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C)NC(=O)C
• InChI: InChI=1S/C24H27N3O3S2/c1-14-10-16-12-17(13-25-23(29)20(8-9-31-3)26-15(2)28)30-22(16)18(11-14)24-27-19-6-4-5-7-21(19)32-24/h4-7,10-11,17,20H,8-9,12-13H2,1-3H3,(H,25,29)(H,26,28)/t17?,20-/m0/s1
• InChIKey: GTJXHNCBHZGOGE-OZBJMMHXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.511838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.730342
• LogD (pH = 7.4): 3.7304158
• Log P: 3.7304199
• 摩尔折射率: 138.4942 cm^3
• 极化性: 51.503506 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: 3.7
• LOG S: -6.54
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7