5-(2,5-dimethylphenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 463841
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H24N2O4/c1-15-8-9-16(2)21(10-15)27-14-19-12-20(23-28-19)22(25)24(3)13-17-6-5-7-18(11-17)26-4/h5-12H,13-14H2,1-4H3
• InChIKey: AHAUTBCPDWAFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.102082
• LogD (pH = 7.4): 4.102082
• Log P: 4.102082
• 摩尔折射率: 108.1113 cm^3
• 极化性: 40.5892 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.93
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6