3-(3-chloro-1,2-oxazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 630986
• 分子式: C12H17ClN2O4
• 平均质量: 288.72738
• 单一同位素质量: 288.08768471
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C12H17ClN2O4/c13-11-5-10(19-14-11)1-2-12(17)15-3-4-18-8-9(6-15)7-16/h5,9,16H,1-4,6-8H2
• InChIKey: KQCQWZLUNHIWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: {4-[3-(3-chloroisoxazol-5-yl)propanoyl]-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): -0.20598361
• LogD (pH = 7.4): -0.20598342
• Log P: -0.20598342
• 摩尔折射率: 70.846 cm^3
• 极化性: 26.808746 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.42
• LOG S: -2.26
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4