N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 411691
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: O1c2c(CC(C1)CNC(=O)CSc1ncccn1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C17H19N3O3S/c1-22-14-5-2-4-13-8-12(10-23-16(13)14)9-20-15(21)11-24-17-18-6-3-7-19-17/h2-7,12H,8-11H2,1H3,(H,20,21)
• InChIKey: PIQYEOKQAODIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(pyrimidin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.713799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5708455
• LogD (pH = 7.4): 1.5709091
• Log P: 1.57091
• 摩尔折射率: 93.3135 cm^3
• 极化性: 35.952126 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.47
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6