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

• ChemBase编号: 830984
• 分子式: C24H29ClN2O5S
• 平均质量: 493.01546
• 单一同位素质量: 492.14857072
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC)NC(=O)C
• InChI: InChI=1S/C24H29ClN2O5S/c1-14(28)27-21(7-8-33-4)24(29)26-13-18-10-16-9-15(11-20(25)23(16)32-18)19-12-17(30-2)5-6-22(19)31-3/h5-6,9,11-12,18,21H,7-8,10,13H2,1-4H3,(H,26,29)(H,27,28)/t18?,21-/m0/s1
• InChIKey: MXMUWYJKRXVOKU-ZYZRXSCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.026608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9879296
• LogD (pH = 7.4): 2.9879208
• Log P: 2.9879298
• 摩尔折射率: 130.1481 cm^3
• 极化性: 52.042126 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -6.5
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7