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

• ChemBase编号: 433849
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H23NO5/c1-23-16-5-7-17(8-6-16)25-13-20(22)21-11-14-9-15-3-4-18(24-2)10-19(15)26-12-14/h3-8,10,14H,9,11-13H2,1-2H3,(H,21,22)
• InChIKey: MFNMCZKUIXYQPI-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]-2-(4-methoxyphenoxy)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methoxyphenoxy)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.718535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1834085
• LogD (pH = 7.4): 2.1834085
• Log P: 2.1834085
• 摩尔折射率: 96.7231 cm^3
• 极化性: 37.848583 Å^3
• 极化表面积: 66.02 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: 3.13
• LOG S: -4.48
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7