2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 818772
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C16H21NO4S/c1-11(2)10-21-13-6-4-5-12(9-13)15(18)17-14(16(19)20)7-8-22-3/h4-6,9,14H,1,7-8,10H2,2-3H3,(H,17,18)(H,19,20)
• InChIKey: LAHBLNIKWIKJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• 别名: 2-({3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)-4-(methylthio)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.52594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59594554
• LogD (pH = 7.4): -0.80480045
• Log P: 2.5626779
• 摩尔折射率: 87.6082 cm^3
• 极化性: 33.759888 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9