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

• ChemBase编号: 716523
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C17H19N3O2S/c1-23-9-6-15(21)20-11-13-10-12-4-2-5-14(16(12)22-13)17-18-7-3-8-19-17/h2-5,7-8,13H,6,9-11H2,1H3,(H,20,21)
• InChIKey: ZGOPZEDQFKZXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3448832
• LogD (pH = 7.4): 2.3448973
• Log P: 2.3448975
• 摩尔折射率: 102.0512 cm^3
• 极化性: 35.92111 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5