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

• ChemBase编号: 416626
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C19H20N4O3/c1-12-4-5-13(2)18(6-12)25-11-16-7-17(23-26-16)19(24)22-10-15-9-20-14(3)8-21-15/h4-9H,10-11H2,1-3H3,(H,22,24)
• InChIKey: ZDMOMLJJTIKREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[(5-methyl-2-pyrazinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.005313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8135587
• LogD (pH = 7.4): 1.8135642
• Log P: 1.813574
• 摩尔折射率: 96.5069 cm^3
• 极化性: 36.227673 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.35
• LOG S: -5.64
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6