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

• ChemBase编号: 573186
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N(C(c2cc(OC)ccc2)C)C)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1noc(c1)COc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C23H26N2O4/c1-15-9-10-16(2)22(11-15)28-14-20-13-21(24-29-20)23(26)25(4)17(3)18-7-6-8-19(12-18)27-5/h6-13,17H,14H2,1-5H3
• InChIKey: BCBXHTIHAHHNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[1-(3-methoxyphenyl)ethyl]-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): 4.5186567
• LogD (pH = 7.4): 4.5186567
• Log P: 4.5186567
• 摩尔折射率: 112.5301 cm^3
• 极化性: 42.427807 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: 4.21
• LOG S: -5.23
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6