3-(dimethyl-1,2-oxazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 572430
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C13H20N2O4/c1-9-12(10(2)19-14-9)3-4-13(17)15-5-6-18-8-11(16)7-15/h11,16H,3-8H2,1-2H3
• InChIKey: BEIJXMIIXKEUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4574402
• LogD (pH = 7.4): -0.45738697
• Log P: -0.45738623
• 摩尔折射率: 69.8024 cm^3
• 极化性: 26.453123 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.29
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3