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

• ChemBase编号: 588707
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C23H23N3O3/c1-14-10-21(26(3)25-14)23(28)24-13-18-12-17-11-16(8-9-22(17)29-18)20-7-5-4-6-19(20)15(2)27/h4-11,18H,12-13H2,1-3H3,(H,24,28)
• InChIKey: RMXGIKLVDRFWDG-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}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.475247
• LogD (pH = 7.4): 2.47537
• Log P: 2.4753716
• 摩尔折射率: 122.4765 cm^3
• 极化性: 43.242287 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.5
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5