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

• ChemBase编号: 768389
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c12c(OC(C2)CNC(=O)CCSC)ccc(c1)c1cnccc1
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C18H20N2O2S/c1-23-8-6-18(21)20-12-16-10-15-9-13(4-5-17(15)22-16)14-3-2-7-19-11-14/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H,20,21)
• InChIKey: ZPTANWFNNLVVHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.362833
• LogD (pH = 7.4): 2.4239366
• Log P: 2.4247892
• 摩尔折射率: 92.9551 cm^3
• 极化性: 37.491035 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: -4.56
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5