3-(methylsulfanyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 843211
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H19N3O2S/c1-23-6-5-16(21)20-10-14-7-12-3-2-4-15(17(12)22-14)13-8-18-11-19-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3,(H,20,21)
• InChIKey: RMZYZVMBCMPOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(methylthio)-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.277594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.718934
• LogD (pH = 7.4): 1.718951
• Log P: 1.7189512
• 摩尔折射率: 91.7763 cm^3
• 极化性: 36.59749 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: 1.79
• LOG S: -4.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5