{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 774065
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C13H20N2O4/c1-9(2)12-5-11(14-19-12)13(17)15-3-4-18-8-10(6-15)7-16/h5,9-10,16H,3-4,6-8H2,1-2H3
• InChIKey: GREKIYJVMTXGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: [4-(5-isopropyl-1,2-oxazole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(5-isopropylisoxazol-3-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25387388
• LogD (pH = 7.4): 0.25387388
• Log P: 0.25387388
• 摩尔折射率: 70.0693 cm^3
• 极化性: 26.333895 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: -1.44
• LOG S: -1.24
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3