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

• ChemBase编号: 592548
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(no1)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c19-10-12-9-18(6-7-21-11-12)16(20)15-8-14(17-22-15)13-4-2-1-3-5-13/h1-5,8,12,19H,6-7,9-11H2
• InChIKey: NCXJNQLYUQXRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(3-phenyl-1,2-oxazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(3-phenylisoxazol-5-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): 0.7340437
• LogD (pH = 7.4): 0.73404384
• Log P: 0.73404384
• 摩尔折射率: 80.9377 cm^3
• 极化性: 31.748648 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: -1.37
• LOG S: -1.54
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3