2-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 355714
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C18H19N3O5/c1-12-7-15(26-20-12)9-21(2)18(22)16-10-25-17(19-16)11-24-14-6-4-5-13(8-14)23-3/h4-8,10H,9,11H2,1-3H3
• InChIKey: MQJQNMASSLTHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)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): 1.2216624
• LogD (pH = 7.4): 1.2216667
• Log P: 1.2216668
• 摩尔折射率: 92.6568 cm^3
• 极化性: 34.89722 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: 0.89
• LOG S: -2.08
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6