4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 677581
• 分子式: C15H22N6O4
• 平均质量: 350.37298
• 单一同位素质量: 350.17025321
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)c2c(onc2CC)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C15H22N6O4/c1-4-11-13(10(2)25-17-11)15(22)20-5-8-24-12(9-20)14-16-18-19-21(14)6-7-23-3/h12H,4-9H2,1-3H3
• InChIKey: YEJQKJUXQMNROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20917019
• LogD (pH = 7.4): -0.20916332
• Log P: -0.20916323
• 摩尔折射率: 102.0194 cm^3
• 极化性: 32.85602 Å^3
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.65
• LOG S: -1.66
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6