methyl 4-(methylsulfanyl)-2-[2-(2,3,6-trimethylphenoxy)acetamido]butanoate

• ChemBase编号: 666410
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H25NO4S/c1-11-6-7-12(2)16(13(11)3)22-10-15(19)18-14(8-9-23-5)17(20)21-4/h6-7,14H,8-10H2,1-5H3,(H,18,19)
• InChIKey: HKYBOSVSWSUHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-[2-(2,3,6-trimethylphenoxy)acetamido]butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-[2-(2,3,6-trimethylphenoxy)acetamido]butanoate
• 别名: methyl 4-(methylthio)-2-{[(2,3,6-trimethylphenoxy)acetyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 12.305409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0946255
• LogD (pH = 7.4): 3.0946207
• Log P: 3.0946255
• 摩尔折射率: 92.8846 cm^3
• 极化性: 36.07992 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 3.24
• LOG S: -4.44
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9