2-(phenylsulfanyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 702577
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: c12c(OC(C2)CNC(=O)CSc2ccccc2)ccc(c1)c1cnccc1
• Canonical SMILES: O=C(CSc1ccccc1)NCC1Oc2c(C1)cc(cc2)c1cccnc1
• InChI: InChI=1S/C22H20N2O2S/c25-22(15-27-20-6-2-1-3-7-20)24-14-19-12-18-11-16(8-9-21(18)26-19)17-5-4-10-23-13-17/h1-11,13,19H,12,14-15H2,(H,24,25)
• InChIKey: PFAPJGPBFNHWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(phenylsulfanyl)-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(phenylthio)-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.145058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.296148
• LogD (pH = 7.4): 3.3572514
• Log P: 3.358104
• 摩尔折射率: 108.2793 cm^3
• 极化性: 43.408607 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.32
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6