4-(methoxymethyl)-5-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 377444
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-11(2)7-18(8-13-5-6-22-10-13)16(19)15-14(9-20-4)12(3)21-17-15/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: WNOIONJSTAFEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-4-(methoxymethyl)-5-methyl-N-(3-thienylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8461902
• LogD (pH = 7.4): 2.8461902
• Log P: 2.8461902
• 摩尔折射率: 88.1792 cm^3
• 极化性: 32.78879 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: 2.62
• LOG S: -3.79
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7