1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 363904
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(C(=O)CCc2cnccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C13H18N2O3/c16-12-9-15(6-7-18-10-12)13(17)4-3-11-2-1-5-14-8-11/h1-2,5,8,12,16H,3-4,6-7,9-10H2
• InChIKey: BYSGRCYFGAWJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 4-(3-pyridin-3-ylpropanoyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46244726
• LogD (pH = 7.4): -0.37185782
• Log P: -0.37053552
• 摩尔折射率: 66.4623 cm^3
• 极化性: 25.977127 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.62
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3