N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 845457
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(CCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-6-7-15(2)20(10-14)27-13-18-12-19(23-28-18)21(26)24(5)8-9-25-17(4)11-16(3)22-25/h6-7,10-12H,8-9,13H2,1-5H3
• InChIKey: XBQUBCCKIURHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0928133
• LogD (pH = 7.4): 3.0957546
• Log P: 3.095792
• 摩尔折射率: 119.7691 cm^3
• 极化性: 40.26213 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.54
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7