4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 649906
• 分子式: C12H13ClFNO2
• 平均质量: 257.6885232
• 单一同位素质量: 257.06188456
• SMILES: N1(C(=O)CCOCC1)Cc1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOCCC1=O)Cl
• InChI: InChI=1S/C12H13ClFNO2/c13-11-2-1-10(14)7-9(11)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2
• InChIKey: FMHMJOBUTHPKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one
• 别名: 4-(2-chloro-5-fluorobenzyl)-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7796497
• LogD (pH = 7.4): 1.7796497
• Log P: 1.7796497
• 摩尔折射率: 63.0769 cm^3
• 极化性: 24.17509 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 1.71
• LOG S: -2.54
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2