1-{4-[3-(difluoromethoxy)benzoyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 594109
• 分子式: C15H18F2N2O4
• 平均质量: 328.3112264
• 单一同位素质量: 328.12346351
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H18F2N2O4/c1-10(20)18-5-6-19(9-12(21)8-18)14(22)11-3-2-4-13(7-11)23-15(16)17/h2-4,7,12,15,21H,5-6,8-9H2,1H3
• InChIKey: OAJZYFAINKXFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(difluoromethoxy)benzoyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(difluoromethoxy)benzoyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[3-(difluoromethoxy)benzoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48400405
• LogD (pH = 7.4): 0.48400417
• Log P: 0.4840042
• 摩尔折射率: 77.6857 cm^3
• 极化性: 29.330507 Å^3
• 极化表面积: 70.08 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: -0.23
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3