1-{4-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 792577
• 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(Cc2cc(c(cc2)Cl)F)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-12(20)9-18)7-11-2-3-13(15)14(16)6-11/h2-3,6,12,20H,4-5,7-9H2,1H3
• InChIKey: JWJCSLORHUAORV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3452626
• LogD (pH = 7.4): 1.0797988
• Log P: 1.1050682
• 摩尔折射率: 75.9057 cm^3
• 极化性: 29.310621 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2