2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 317975
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC)C
• InChI: InChI=1S/C26H28N4O5/c1-28(16-18-15-27-30(17-18)19-8-7-9-20(12-19)34-3)23(31)13-26(14-24(32)29(2)25(26)33)21-10-5-6-11-22(21)35-4/h5-12,15,17H,13-14,16H2,1-4H3
• InChIKey: YCDFUSAZPMEUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7226633
• LogD (pH = 7.4): 1.7226942
• Log P: 1.7226945
• 摩尔折射率: 130.1313 cm^3
• 极化性: 50.377453 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.51
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6