5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 317907
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C1CCOCC1
• InChI: InChI=1S/C19H24N2O4/c1-13-4-5-16(10-14(13)2)24-12-17-11-18(20-25-17)19(22)21(3)15-6-8-23-9-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3
• InChIKey: HYPKAAHJPXRRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.496466
• LogD (pH = 7.4): 2.496466
• Log P: 2.496466
• 摩尔折射率: 95.511 cm^3
• 极化性: 35.833294 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.63
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5