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

• ChemBase编号: 374630
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C16H17N3O2S/c1-22-10-14(20)19-9-12-8-11-4-2-5-13(15(11)21-12)16-17-6-3-7-18-16/h2-7,12H,8-10H2,1H3,(H,19,20)
• InChIKey: HRPLGWWGANSGJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9246441
• LogD (pH = 7.4): 1.9246582
• Log P: 1.9246583
• 摩尔折射率: 97.4502 cm^3
• 极化性: 34.082607 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.64
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4