5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 618754
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2cc(no2)C(=O)N(CCCOc2c(cccc2C)C)C)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-8-6-9-15(2)20(14)27-11-7-10-24(4)21(26)18-12-19(28-23-18)17-13-22-25(5)16(17)3/h6,8-9,12-13H,7,10-11H2,1-5H3
• InChIKey: PSLFXGFXFOHNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-5-(1,5-dimethylpyrazol-4-yl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9470463
• LogD (pH = 7.4): 2.9471328
• Log P: 2.947134
• 摩尔折射率: 120.5666 cm^3
• 极化性: 41.620014 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.55
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7