N-(6-fluoropyridin-3-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 627306
• 分子式: C11H14FN3O3
• 平均质量: 255.2455632
• 单一同位素质量: 255.10191954
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cnc(F)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C11H14FN3O3/c12-10-2-1-8(5-13-10)14-11(17)15-3-4-18-7-9(16)6-15/h1-2,5,9,16H,3-4,6-7H2,(H,14,17)
• InChIKey: ZUVCHKXMFUAGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.218953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20511253
• LogD (pH = 7.4): -0.2051187
• Log P: -0.20511243
• 摩尔折射率: 63.5023 cm^3
• 极化性: 23.237616 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.48
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1