3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}propan-1-one

• ChemBase编号: 556015
• 分子式: C16H24N6O4
• 平均质量: 364.39956
• 单一同位素质量: 364.18590328
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CCc2c(onc2C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H24N6O4/c1-11-13(12(2)26-18-11)4-5-15(23)21-6-9-25-14(10-21)16-17-19-20-22(16)7-8-24-3/h14H,4-10H2,1-3H3
• InChIKey: DRNBNJMOZVQHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.485019
• LogD (pH = 7.4): -0.4849657
• Log P: -0.48496503
• 摩尔折射率: 106.0449 cm^3
• 极化性: 34.870426 Å^3
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 7