2-(methylsulfanyl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 381049
• 分子式: C19H21NO2S2
• 平均质量: 359.50554
• 单一同位素质量: 359.10137092
• SMILES: c12c(OC(C2)CNC(=O)CSC)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)SC
• InChI: InChI=1S/C19H21NO2S2/c1-23-12-19(21)20-11-16-10-15-9-14(5-8-18(15)22-16)13-3-6-17(24-2)7-4-13/h3-9,16H,10-12H2,1-2H3,(H,20,21)
• InChIKey: JHNWNWLIPLITDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-(methylthio)-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.385173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8261101
• LogD (pH = 7.4): 3.8261101
• Log P: 3.8261101
• 摩尔折射率: 103.2699 cm^3
• 极化性: 41.444046 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.55
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4