5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 557034
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H21N3O3/c1-14-7-6-8-15(2)19(14)25-13-17-11-18(22-26-17)20(24)23(3)12-16-9-4-5-10-21-16/h4-11H,12-13H2,1-3H3
• InChIKey: UDHWJBRZUCUEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1058664
• LogD (pH = 7.4): 3.1233249
• Log P: 3.1235523
• 摩尔折射率: 98.969 cm^3
• 极化性: 37.177082 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6