N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase编号: 663930
• 分子式: C23H26N4O6
• 平均质量: 454.47574
• 单一同位素质量: 454.18523457
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1)O
• InChI: InChI=1S/C23H26N4O6/c1-31-20-8-5-9-21(10-20)32-15-18(28)12-24-22(29)14-27-13-17(11-25-27)26-23(30)16-33-19-6-3-2-4-7-19/h2-11,13,18,28H,12,14-16H2,1H3,(H,24,29)(H,26,30)
• InChIKey: IAUYNVDVJIMFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)pyrazol-4-yl]-2-phenoxyacetamide
• 别名: N-[1-(2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.102257
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9064619
• LogD (pH = 7.4): 0.90639776
• Log P: 0.90647995
• 摩尔折射率: 131.5679 cm^3
• 极化性: 46.17375 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 1.8
• LOG S: -4.18
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 11