5-(3,4-dimethylphenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 585819
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C21H23N3O3/c1-4-24(13-17-7-9-22-10-8-17)21(25)20-12-19(27-23-20)14-26-18-6-5-15(2)16(3)11-18/h5-12H,4,13-14H2,1-3H3
• InChIKey: NBJZDTMZOYPKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-ethyl-N-(4-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2892878
• LogD (pH = 7.4): 3.3972688
• Log P: 3.3988883
• 摩尔折射率: 104.2398 cm^3
• 极化性: 39.012074 Å^3
• 极化表面积: 68.46 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: 2.96
• LOG S: -4.22
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6