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

• ChemBase编号: 829438
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c1-25-18-8-7-17-11-15(14-26-20(17)12-18)13-22-21(24)10-9-19(23)16-5-3-2-4-6-16/h2-8,12,15H,9-11,13-14H2,1H3,(H,22,24)
• InChIKey: NJNQAMFWJKDFGU-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]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4-phenylbutanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.852238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4032779
• LogD (pH = 7.4): 2.4032779
• Log P: 2.403278
• 摩尔折射率: 99.0082 cm^3
• 极化性: 38.37912 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7