N-(3,5-difluorophenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 389272
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H25F2N3O2/c19-14-9-15(20)11-16(10-14)21-18(24)23-7-4-8-25-17(13-23)12-22-5-2-1-3-6-22/h9-11,17H,1-8,12-13H2,(H,21,24)
• InChIKey: IIQLTRJYIUDVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-difluorophenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3,5-difluorophenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3,5-difluorophenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.459015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.512048
• LogD (pH = 7.4): 1.2354745
• Log P: 2.3804038
• 摩尔折射率: 93.5951 cm^3
• 极化性: 34.922184 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3