3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 664136
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C15H24N2O4/c1-11-13(12(2)21-16-11)4-5-14(19)17-8-3-6-15(20,10-18)7-9-17/h18,20H,3-10H2,1-2H3
• InChIKey: ASXPFVOGINBSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.539516
• LogD (pH = 7.4): -0.5394627
• Log P: -0.53946185
• 摩尔折射率: 79.3162 cm^3
• 极化性: 30.03906 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.45
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4