5-(3,4-dimethylphenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 744078
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2noc(c2)COc2ccc(c(c2)C)C)nc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-6-17(9-14(13)2)27-12-18-11-19(25-28-18)21(26)22-8-7-20-23-15(3)10-16(4)24-20/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,26)
• InChIKey: JLEZWNOCNXFZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0989988
• LogD (pH = 7.4): 3.099744
• Log P: 3.0997603
• 摩尔折射率: 106.8088 cm^3
• 极化性: 39.825546 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.92
• LOG S: -6.43
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7