cyclopentyl 4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]benzoate

• ChemBase编号: 782368
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C18H24N2O5/c21-15-11-20(9-10-24-12-15)18(23)19-14-7-5-13(6-8-14)17(22)25-16-3-1-2-4-16/h5-8,15-16,21H,1-4,9-12H2,(H,19,23)
• InChIKey: ADOCFJCELLZOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]benzoate
• IUPAC传统名: cyclopentyl 4-(6-hydroxy-1,4-oxazepane-4-carbonylamino)benzoate
• 别名: cyclopentyl 4-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.606607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8341062
• LogD (pH = 7.4): 1.8341037
• Log P: 1.8341062
• 摩尔折射率: 92.8666 cm^3
• 极化性: 35.408997 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 0.97
• LOG S: -2.57
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4