[(4-chloro-2-fluorophenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 540273
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: n1c(cc(o1)CN(Cc1c(cc(cc1)Cl)F)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccc(cc1F)Cl)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H15ClFN3O/c1-22(10-13-2-3-14(18)8-16(13)19)11-15-9-17(21-23-15)12-4-6-20-7-5-12/h2-9H,10-11H2,1H3
• InChIKey: SYSSHVCMDYLUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-2-fluorophenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(4-chloro-2-fluorophenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (4-chloro-2-fluorobenzyl)methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.174983
• LogD (pH = 7.4): 3.3910763
• Log P: 3.4858122
• 摩尔折射率: 88.1613 cm^3
• 极化性: 34.526615 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5