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

• ChemBase编号: 757007
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: O1c2c(CC(C1)CNC(=O)CSc1ncccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H20N2O3S/c1-22-15-6-4-5-14-9-13(11-23-18(14)15)10-20-16(21)12-24-17-7-2-3-8-19-17/h2-8,13H,9-12H2,1H3,(H,20,21)
• InChIKey: YKORWXIIQBIAGW-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.942696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1895714
• LogD (pH = 7.4): 2.1923833
• Log P: 2.1924193
• 摩尔折射率: 94.8598 cm^3
• 极化性: 36.81121 Å^3
• 极化表面积: 60.45 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: 2.31
• LOG S: -3.68
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6