4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 843065
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(CC(O)COCC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C17H25NO3/c19-15-12-18(9-10-20-13-15)11-14-5-7-17(8-6-14)21-16-3-1-2-4-16/h5-8,15-16,19H,1-4,9-13H2
• InChIKey: GYYIGGYGLGIOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-[4-(cyclopentyloxy)benzyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07955648
• LogD (pH = 7.4): 1.7854626
• Log P: 2.262838
• 摩尔折射率: 82.5141 cm^3
• 极化性: 32.636696 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4