[4-(3,5-difluoropyridine-2-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 315921
• 分子式: C12H14F2N2O3
• 平均质量: 272.2479664
• 单一同位素质量: 272.09724876
• SMILES: c1(C(=O)N2CC(COCC2)CO)ncc(cc1F)F
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C12H14F2N2O3/c13-9-3-10(14)11(15-4-9)12(18)16-1-2-19-7-8(5-16)6-17/h3-4,8,17H,1-2,5-7H2
• InChIKey: HPBDKFYQUYIXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3,5-difluoropyridine-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(3,5-difluoropyridine-2-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(3,5-difluoropyridin-2-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12999661
• LogD (pH = 7.4): -0.12999661
• Log P: -0.12999661
• 摩尔折射率: 62.7579 cm^3
• 极化性: 23.521431 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -1.65
• LOG S: -1.09
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2