methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 649421
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1c([nH]nc1CC)SCC(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C16H20N4O4S/c1-3-13-18-16(20-19-13)25-9-14(22)17-12(15(23)24-2)8-10-4-6-11(21)7-5-10/h4-7,12,21H,3,8-9H2,1-2H3,(H,17,22)(H,18,19,20)/t12-/m0/s1
• InChIKey: RBOLFULDBWFJNL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl (2S)-2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-(4-hydroxyphenyl)propanoate
• 别名: methyl (2S)-2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-3-(4-hydroxyphenyl)propanoate

理论计算性质

JChem

• Acid pKa: 8.222873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2722638
• LogD (pH = 7.4): 2.2135668
• Log P: 2.2730734
• 摩尔折射率: 95.3016 cm^3
• 极化性: 36.22603 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.8
• LOG S: -2.81
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 9