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

• ChemBase编号: 722618
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CNC(=O)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CNC(=O)C
• InChI: InChI=1S/C15H20N2O4/c1-10(18)16-8-15(19)17-7-11-5-12-3-4-13(20-2)6-14(12)21-9-11/h3-4,6,11H,5,7-9H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: DCGQBFGSRXBKIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.785803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28110707
• LogD (pH = 7.4): -0.28110862
• Log P: -0.28110704
• 摩尔折射率: 77.1013 cm^3
• 极化性: 29.980116 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.84
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5