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

• ChemBase编号: 472652
• 分子式: C26H27NO5S
• 平均质量: 465.56128
• 单一同位素质量: 465.16099397
• SMILES: c1(c(cc(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)SC
• InChI: InChI=1S/C26H27NO5S/c1-29-23-13-19(14-24(30-2)25(23)31-3)26(28)27-15-20-12-18-11-17(7-10-22(18)32-20)16-5-8-21(33-4)9-6-16/h5-11,13-14,20H,12,15H2,1-4H3,(H,27,28)
• InChIKey: FDDJUIVIRXFCJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.593696
• LogD (pH = 7.4): 4.593696
• Log P: 4.593696
• 摩尔折射率: 130.8498 cm^3
• 极化性: 51.603943 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.22
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4