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

• ChemBase编号: 494190
• 分子式: C15H16ClFN2O
• 平均质量: 294.7517432
• 单一同位素质量: 294.09351904
• SMILES: c1(cc(no1)CN(Cc1c(cc(cc1)F)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(cc1Cl)F)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H16ClFN2O/c1-19(8-11-4-5-12(17)6-14(11)16)9-13-7-15(20-18-13)10-2-3-10/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: NIQPMAIOKXXNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.071014
• LogD (pH = 7.4): 3.4475002
• Log P: 3.4552102
• 摩尔折射率: 77.4974 cm^3
• 极化性: 29.23963 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: 2.97
• LOG S: -2.88
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5