4-[(3-chloro-2-fluorophenyl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 767964
• 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(c(Cl)ccc1)F
• Canonical SMILES: O=C1CCOCCN1Cc1cccc(c1F)Cl
• InChI: InChI=1S/C12H13ClFNO2/c13-10-3-1-2-9(12(10)14)8-15-5-7-17-6-4-11(15)16/h1-3H,4-8H2
• InChIKey: XDCSJFACZPJNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-2-fluorophenyl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(3-chloro-2-fluorophenyl)methyl]-1,4-oxazepan-5-one
• 别名: 4-(3-chloro-2-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: 24.200668 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: 1.87
• LOG S: -2.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2