2-(dimethyl-1,2-oxazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 854433
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(CC(=O)N2CC(COCC2)CO)c(onc1C)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C13H20N2O4/c1-9-12(10(2)19-14-9)5-13(17)15-3-4-18-8-11(6-15)7-16/h11,16H,3-8H2,1-2H3
• InChIKey: JTZWURDONREARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: {4-[(3,5-dimethylisoxazol-4-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9079837
• LogD (pH = 7.4): -0.9079367
• Log P: -0.9079361
• 摩尔折射率: 70.0886 cm^3
• 极化性: 26.452194 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: -0.61
• LOG S: -1.95
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3