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

• ChemBase编号: 861432
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(cc(no1)CN(Cc1c(c(c(cc1)C)F)F)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(c(c1F)F)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H18F2N2O/c1-10-3-4-12(16(18)15(10)17)8-20(2)9-13-7-14(21-19-13)11-5-6-11/h3-4,7,11H,5-6,8-9H2,1-2H3
• InChIKey: AHRWHYAEYLQGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,3-difluoro-4-methylphenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,3-difluoro-4-methylphenyl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-(2,3-difluoro-4-methylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.104036
• LogD (pH = 7.4): 3.4989953
• Log P: 3.507289
• 摩尔折射率: 77.9502 cm^3
• 极化性: 28.802496 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: 3.23
• LOG S: -3.08
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5