1-{4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 444862
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: N1(C(=O)C)CC(CN(Cc2c(ccc(c2)F)Cl)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-13(20)9-18)7-11-6-12(16)2-3-14(11)15/h2-3,6,13,20H,4-5,7-9H2,1H3
• InChIKey: JLNAHGBRWZEBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(2-chloro-5-fluorobenzyl)-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.496671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3505058
• LogD (pH = 7.4): 1.0801561
• Log P: 1.1050682
• 摩尔折射率: 75.9057 cm^3
• 极化性: 29.285015 Å^3
• 极化表面积: 43.78 Å^2