N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 566499
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1noc(c1)C(C)C)CC(C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)11-21(12-15-7-6-8-16(9-15)23-5)19(22)17-10-18(14(3)4)24-20-17/h6-10,13-14H,11-12H2,1-5H3
• InChIKey: SVLYQTLCNGOLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-5-isopropyl-N-(3-methoxybenzyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9197955
• LogD (pH = 7.4): 3.9197955
• Log P: 3.9197955
• 摩尔折射率: 94.9651 cm^3
• 极化性: 35.91881 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7