2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 761566
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H21N3O5/c1-12-5-6-16(17(9-12)24-4)25-11-18-20-15(10-26-18)19(23)22(3)13(2)14-7-8-27-21-14/h5-10,13H,11H2,1-4H3
• InChIKey: FIELJVZRNXIIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.333953
• LogD (pH = 7.4): 2.3339531
• Log P: 2.3339531
• 摩尔折射率: 97.2007 cm^3
• 极化性: 36.72874 Å^3
• 极化表面积: 90.83 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: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6