N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 521618
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C14H19NO3S/c1-17-12-4-3-11-5-10(8-18-13(11)6-12)7-15-14(16)9-19-2/h3-4,6,10H,5,7-9H2,1-2H3,(H,15,16)
• InChIKey: IIKHXTVXROKDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.261596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4377508
• LogD (pH = 7.4): 1.4377508
• Log P: 1.4377508
• 摩尔折射率: 76.778 cm^3
• 极化性: 29.960752 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.74
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5