4-(4-fluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxobutanamide

• ChemBase编号: 375536
• 分子式: C21H22FNO4
• 平均质量: 371.4020832
• 单一同位素质量: 371.15328641
• SMILES: O1c2c(CC(C1)CNC(=O)CCC(=O)c1ccc(cc1)F)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FNO4/c1-26-19-4-2-3-16-11-14(13-27-21(16)19)12-23-20(25)10-9-18(24)15-5-7-17(22)8-6-15/h2-8,14H,9-13H2,1H3,(H,23,25)
• InChIKey: NQULSARUGCBCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.521673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.54598
• LogD (pH = 7.4): 2.54598
• Log P: 2.54598
• 摩尔折射率: 99.2246 cm^3
• 极化性: 38.0658 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: 2.85
• LOG S: -4.34
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7