2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 476962
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H20N4O4/c1-12-4-5-15(16(8-12)24-3)25-11-17-20-14(10-26-17)18(23)22(2)9-13-6-7-19-21-13/h4-8,10H,9,11H2,1-3H3,(H,19,21)
• InChIKey: ILUKCSHYUGXERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7047691
• LogD (pH = 7.4): 1.7048266
• Log P: 1.7048274
• 摩尔折射率: 94.9522 cm^3
• 极化性: 35.68877 Å^3
• 极化表面积: 93.48 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: -0.21
• LOG S: -2.92
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7