2-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-5-fluorophenol

• ChemBase编号: 577670
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(c1c(cc(cc1)F)O)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1ccc(cc1O)F)C
• InChI: InChI=1S/C15H21FN2O3/c1-17(2)8-11-9-18(5-6-21-10-11)15(20)13-4-3-12(16)7-14(13)19/h3-4,7,11,19H,5-6,8-10H2,1-2H3
• InChIKey: DMIOUFLIPRAXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-5-fluorophenol
• IUPAC传统名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-5-fluorophenol
• 别名: 2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)-5-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.174724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2002841
• LogD (pH = 7.4): 0.1811922
• Log P: 0.30716947
• 摩尔折射率: 78.7781 cm^3
• 极化性: 29.705061 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3