(4-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 668375
• 分子式: C14H15ClFN3O3
• 平均质量: 327.7386032
• 单一同位素质量: 327.07859726
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nc2n(c1F)cc(cc2)Cl
• InChI: InChI=1S/C14H15ClFN3O3/c15-10-1-2-11-17-12(13(16)19(11)6-10)14(21)18-3-4-22-8-9(5-18)7-20/h1-2,6,9,20H,3-5,7-8H2
• InChIKey: DBZQXPZNNQXKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[(6-chloro-3-fluoroimidazo[1,2-a]pyridin-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): 0.22401819
• LogD (pH = 7.4): 0.22408545
• Log P: 0.22408631
• 摩尔折射率: 79.3361 cm^3
• 极化性: 29.524973 Å^3
• 极化表面积: 67.07 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: -0.57
• LOG S: -2.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2