2-(2,5-dimethylphenoxy)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 750343
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(nccc1)c1cc(CNC(=O)C(Oc2c(ccc(c2)C)C)C)ccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N3O2/c1-15-8-9-16(2)20(12-15)26-17(3)21(25)22-14-18-6-4-7-19(13-18)24-11-5-10-23-24/h4-13,17H,14H2,1-3H3,(H,22,25)
• InChIKey: ZYTMNLWOPVHIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.198834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1161327
• LogD (pH = 7.4): 4.116189
• Log P: 4.11619
• 摩尔折射率: 102.8753 cm^3
• 极化性: 39.786125 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.22
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6