{4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 611566
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: n1c(cc(o1)CN1CC(COCC1)CO)C1CCCCC1
• Canonical SMILES: OCC1COCCN(C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C16H26N2O3/c19-11-13-9-18(6-7-20-12-13)10-15-8-16(17-21-15)14-4-2-1-3-5-14/h8,13-14,19H,1-7,9-12H2
• InChIKey: PRJFPOVBHRFPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(3-cyclohexylisoxazol-5-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07375176
• LogD (pH = 7.4): 1.3919936
• Log P: 1.5892448
• 摩尔折射率: 81.6381 cm^3
• 极化性: 31.563429 Å^3
• 极化表面积: 58.73 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: 1.89
• LOG S: -1.95
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4