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

• ChemBase编号: 684532
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H22FNO3/c1-24-17-8-6-16-10-14(13-25-19(16)11-17)12-22-20(23)9-7-15-4-2-3-5-18(15)21/h2-6,8,11,14H,7,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: MDYXBZMIQKRAQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.857082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2457864
• LogD (pH = 7.4): 3.2457867
• Log P: 3.2457867
• 摩尔折射率: 93.8371 cm^3
• 极化性: 36.146545 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6