N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 512553
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H27N3O3/c1-15-21(16(2)28-27-15)9-11-25(30)26-14-20-13-19-12-18(8-10-24(19)31-20)23-7-5-4-6-22(23)17(3)29/h4-8,10,12,20H,9,11,13-14H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: LYASWUYIFBBZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0525632
• LogD (pH = 7.4): 3.0559464
• Log P: 3.0559897
• 摩尔折射率: 121.1851 cm^3
• 极化性: 47.14158 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 2.96
• LOG S: -6.09
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7