N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 665919
• 分子式: C29H26FN3O3
• 平均质量: 483.5334432
• 单一同位素质量: 483.19581993
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(Cn2nccc2)ccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C29H26FN3O3/c1-18-11-23-14-24(36-28(23)26(12-18)25-15-21(19(2)34)7-8-27(25)30)16-31-29(35)22-6-3-5-20(13-22)17-33-10-4-9-32-33/h3-13,15,24H,14,16-17H2,1-2H3,(H,31,35)
• InChIKey: YCJHPSNFEHQUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.863513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8044734
• LogD (pH = 7.4): 4.804595
• Log P: 4.804597
• 摩尔折射率: 147.8777 cm^3
• 极化性: 52.482132 Å^3
• 极化表面积: 73.22 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: 4.89
• LOG S: -8.31
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7