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

• ChemBase编号: 585324
• 分子式: C20H23ClN2O3S2
• 平均质量: 438.99122
• 单一同位素质量: 438.08386229
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)NC(=O)C
• InChI: InChI=1S/C20H23ClN2O3S2/c1-12(24)23-18(4-5-27-2)20(25)22-10-16-8-15-7-14(13-3-6-28-11-13)9-17(21)19(15)26-16/h3,6-7,9,11,16,18H,4-5,8,10H2,1-2H3,(H,22,25)(H,23,24)/t16?,18-/m0/s1
• InChIKey: DBPZNIXVRBOKAX-DAFXYXGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.036397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0837142
• LogD (pH = 7.4): 3.0837054
• Log P: 3.0837142
• 摩尔折射率: 114.3275 cm^3
• 极化性: 45.66007 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -6.62
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7