5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 783468
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)Cc1cnccn1
• InChI: InChI=1S/C19H20N4O3/c1-13-5-4-6-14(2)18(13)25-12-16-9-17(22-26-16)19(24)23(3)11-15-10-20-7-8-21-15/h4-10H,11-12H2,1-3H3
• InChIKey: UBKQAQFXTWVMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-(2-pyrazinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.905877
• LogD (pH = 7.4): 1.9058799
• Log P: 1.9058799
• 摩尔折射率: 96.8121 cm^3
• 极化性: 36.3028 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.62
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6