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

• ChemBase编号: 748413
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CO
• Canonical SMILES: OCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C13H17NO4/c1-17-11-3-2-10-4-9(6-14-13(16)7-15)8-18-12(10)5-11/h2-3,5,9,15H,4,6-8H2,1H3,(H,14,16)
• InChIKey: PNBDCSUZLFKCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.614758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0069281496
• LogD (pH = 7.4): 0.0069278902
• Log P: 0.006928153
• 摩尔折射率: 66.0 cm^3
• 极化性: 25.70346 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.68
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4