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

• ChemBase编号: 632283
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: n1c(onc1CN(Cc1cc(cc(c1)F)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1cc(F)cc(c1)Cl)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C14H15ClFN3O/c1-19(7-9-4-11(15)6-12(16)5-9)8-13-17-14(20-18-13)10-2-3-10/h4-6,10H,2-3,7-8H2,1H3
• InChIKey: YVAMJWGIYPSXSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3763733
• LogD (pH = 7.4): 3.553404
• Log P: 3.5562
• 摩尔折射率: 76.2012 cm^3
• 极化性: 28.404322 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: 2.02
• LOG S: -2.07
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5