[(4-chloro-3-fluorophenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 419573
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: c1(onc(c1)CC)CN(Cc1cc(c(cc1)Cl)F)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C14H16ClFN2O/c1-3-11-7-12(19-17-11)9-18(2)8-10-4-5-13(15)14(16)6-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: YVNNFMYQVSHMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: (4-chloro-3-fluorobenzyl)[(3-ethylisoxazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9555116
• LogD (pH = 7.4): 3.3453245
• Log P: 3.5023148
• 摩尔折射率: 74.7724 cm^3
• 极化性: 28.140253 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.21
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5