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

• ChemBase编号: 623198
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(C(c1cccnc1)C)C)C
• InChI: InChI=1S/C21H23N3O3/c1-14-7-8-15(2)20(10-14)26-13-18-11-19(23-27-18)21(25)24(4)16(3)17-6-5-9-22-12-17/h5-12,16H,13H2,1-4H3
• InChIKey: NFLLXOAQUSPBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-(1-pyridin-3-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3897955
• LogD (pH = 7.4): 3.4576983
• Log P: 3.4586554
• 摩尔折射率: 103.91 cm^3
• 极化性: 39.01312 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6