2-hydroxy-N-methyl-3-(2-methylphenoxy)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 728503
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)C(COc1ccccc1C)O
• InChI: InChI=1S/C21H23N3O3/c1-16-6-3-4-7-20(16)27-15-19(25)21(26)23(2)14-17-8-10-18(11-9-17)24-13-5-12-22-24/h3-13,19,25H,14-15H2,1-2H3
• InChIKey: ADJIHZOXSHSCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-3-(2-methylphenoxy)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-hydroxy-N-methyl-3-(2-methylphenoxy)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-hydroxy-N-methyl-3-(2-methylphenoxy)-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.379662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7794774
• LogD (pH = 7.4): 2.7795293
• Log P: 2.7795346
• 摩尔折射率: 104.2745 cm^3
• 极化性: 40.472843 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7