2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 457017
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H23F2N3O2/c1-13-6-16(4-5-21(13)25)20-10-18(24)8-17-9-19(30-23(17)20)11-26-22(29)12-28-15(3)7-14(2)27-28/h4-8,10,19H,9,11-12H2,1-3H3,(H,26,29)
• InChIKey: NLLVDOPSFHGLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.262045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8139923
• LogD (pH = 7.4): 3.816478
• Log P: 3.81651
• 摩尔折射率: 121.6483 cm^3
• 极化性: 42.646545 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5