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

• ChemBase编号: 662045
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c12c(OC(C2)CNC(=O)CCC(=O)N(C)C)ccc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C22H26N2O3S/c1-24(2)22(26)11-10-21(25)23-14-18-13-17-12-16(6-9-20(17)27-18)15-4-7-19(28-3)8-5-15/h4-9,12,18H,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: FCIQBUCLROIKSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6778076
• LogD (pH = 7.4): 2.6778076
• Log P: 2.6778076
• 摩尔折射率: 113.2986 cm^3
• 极化性: 45.094425 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6