[(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 384578
• 分子式: C12H12ClFN2O
• 平均质量: 254.6878832
• 单一同位素质量: 254.06221891
• SMILES: n1c(cco1)CN(Cc1cc(c(cc1)Cl)F)C
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H12ClFN2O/c1-16(8-10-4-5-17-15-10)7-9-2-3-11(13)12(14)6-9/h2-6H,7-8H2,1H3
• InChIKey: QTCIYCQBDSJXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (4-chloro-3-fluorobenzyl)(isoxazol-3-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9605057
• LogD (pH = 7.4): 2.7979758
• Log P: 2.8318796
• 摩尔折射率: 65.1543 cm^3
• 极化性: 24.557795 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.16
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4