2-(2-methoxy-4-methylphenoxymethyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 402136
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H19N3O4/c1-13-3-4-16(17(9-13)24-2)25-12-18-22-15(11-26-18)19(23)21-10-14-5-7-20-8-6-14/h3-9,11H,10,12H2,1-2H3,(H,21,23)
• InChIKey: AWRDRMCITRKHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.155659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.768139
• LogD (pH = 7.4): 1.8761953
• Log P: 1.877823
• 摩尔折射率: 94.7334 cm^3
• 极化性: 36.108376 Å^3
• 极化表面积: 86.48 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: 2.03
• LOG S: -4.06
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6