5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 576244
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-6-16(7-13(12)2)25-11-17-9-18(22-26-17)19(24)23(4)10-15-8-14(3)20-21-15/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: VUIJBQOXSXVFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化性: 36.665478 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.482858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8448067
• LogD (pH = 7.4): 2.8449678
• Log P: 2.84497
• 摩尔折射率: 99.963 cm^3

Provided by Chembridge

• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.28