N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide

• ChemBase编号: 668594
• 分子式: C15H21F2N3O
• 平均质量: 297.3435464
• 单一同位素质量: 297.16526875
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C15H21F2N3O/c1-19(2)12-4-3-8-20(9-7-12)15(21)18-14-6-5-11(16)10-13(14)17/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,21)
• InChIKey: MWRCWHYZEZDASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-4-(dimethylamino)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.537846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2824106
• LogD (pH = 7.4): -0.21039616
• Log P: 2.022166
• 摩尔折射率: 79.9196 cm^3
• 极化性: 29.41347 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2