N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 781422
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N(CCOc2ccc(cc2)CC)C)cc(no1)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-15-6-8-17(9-7-15)23-11-10-21(4)19(22)18-13-16(20-24-18)12-14(2)3/h6-9,13-14H,5,10-12H2,1-4H3
• InChIKey: BVAHWKZAXUNXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-3-isobutyl-N-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7213175
• LogD (pH = 7.4): 3.7213182
• Log P: 3.7213182
• 摩尔折射率: 94.8117 cm^3
• 极化性: 35.84366 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8