3-(methylsulfanyl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 343757
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C18H20N2O2S/c1-23-9-7-17(21)20-12-15-10-13-4-2-6-16(18(13)22-15)14-5-3-8-19-11-14/h2-6,8,11,15H,7,9-10,12H2,1H3,(H,20,21)
• InChIKey: VFXUQYUCIDVETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(methylthio)-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.497172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3809931
• LogD (pH = 7.4): 2.4242024
• Log P: 2.4247892
• 摩尔折射率: 92.9551 cm^3
• 极化性: 37.49676 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: 2.72
• LOG S: -4.78
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5