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

• ChemBase编号: 848377
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO5/c1-14(23)16-3-6-18(7-4-16)26-13-21(24)22-11-15-9-17-5-8-19(25-2)10-20(17)27-12-15/h3-8,10,15H,9,11-13H2,1-2H3,(H,22,24)
• InChIKey: LXUNEHLROCGYNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.661968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8987273
• LogD (pH = 7.4): 1.8987273
• Log P: 1.8987273
• 摩尔折射率: 100.6627 cm^3
• 极化性: 39.06558 Å^3
• 极化表面积: 73.86 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7