1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 663053
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: C(=O)(N1CC(O)COCC1)C(n1cccc1)(C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,15-5-3-4-6-15)12(17)14-7-8-18-10-11(16)9-14/h3-6,11,16H,7-10H2,1-2H3
• InChIKey: NLPXEMVPWTYECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(pyrrol-1-yl)propan-1-one
• 别名: 4-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5478935
• LogD (pH = 7.4): 0.54789346
• Log P: 0.5478936
• 摩尔折射率: 67.6579 cm^3
• 极化性: 26.42375 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.37
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2