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

• ChemBase编号: 532486
• 分子式: C20H20ClNO4S
• 平均质量: 405.8951
• 单一同位素质量: 405.08015681
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H20ClNO4S/c1-25-20(24)13-5-3-12(4-6-13)17-9-15(21)7-14-8-16(26-19(14)17)10-22-18(23)11-27-2/h3-7,9,16H,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: ZBTBTXASGBWJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-chloro-2-{[2-(methylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 4-(5-chloro-2-{[2-(methylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 4-[5-chloro-2-({[(methylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.545845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8054144
• LogD (pH = 7.4): 3.8054144
• Log P: 3.8054144
• 摩尔折射率: 107.3411 cm^3
• 极化性: 42.82226 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: 4.64
• LOG S: -6.39
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5