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

• ChemBase编号: 543378
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: c12c(OC(C2)CNC(=O)C(C)(C)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C21H25NO2S/c1-21(2,3)20(23)22-13-17-12-16-11-15(7-10-19(16)24-17)14-5-8-18(25-4)9-6-14/h5-11,17H,12-13H2,1-4H3,(H,22,23)
• InChIKey: VJRTZOGOPZICSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0120716
• LogD (pH = 7.4): 5.0120716
• Log P: 5.012072
• 摩尔折射率: 104.4921 cm^3
• 极化性: 42.08326 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4