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

• ChemBase编号: 826860
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: O1c2c(CC(C1)CNC(=O)CSc1ccccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-22-17-9-5-6-15-10-14(12-23-19(15)17)11-20-18(21)13-24-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,20,21)
• InChIKey: CEFNJHHEILTVNT-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(phenylsulfanyl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.236711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8156343
• LogD (pH = 7.4): 2.8156343
• Log P: 2.8156343
• 摩尔折射率: 96.7032 cm^3
• 极化性: 37.68913 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.52
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6