methyl 2-(5-methyl-2-{[2-(methylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 466899
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CSC)c1c(C(=O)OC)cccc1
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccc1C(=O)OC
• InChI: InChI=1S/C21H23NO4S/c1-13-8-14-10-15(11-22-19(23)12-27-3)26-20(14)18(9-13)16-6-4-5-7-17(16)21(24)25-2/h4-9,15H,10-12H2,1-3H3,(H,22,23)
• InChIKey: QWMFWBZJPSOZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[2-(methylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[2-(methylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-2-({[(methylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 15.1566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7147913
• LogD (pH = 7.4): 3.7147913
• Log P: 3.7147913
• 摩尔折射率: 107.5775 cm^3
• 极化性: 42.7278 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.23
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5