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

• ChemBase编号: 858993
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C17H24N2O4/c1-19(2)17(21)7-6-16(20)18-10-12-8-13-4-5-14(22-3)9-15(13)23-11-12/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: XZFJIXNHSQRIGT-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]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylsuccinamide
• 别名: N'-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.481088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28944838
• LogD (pH = 7.4): 0.28944847
• Log P: 0.28944847
• 摩尔折射率: 86.8067 cm^3
• 极化性: 33.64846 Å^3
• 极化表面积: 67.87 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: 0.44
• LOG S: -1.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6