5-chloro-3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine

• ChemBase编号: 790850
• 分子式: C16H13ClFN3O
• 平均质量: 317.7453232
• 单一同位素质量: 317.07311795
• SMILES: n1c(cc(o1)CN(c1ncc(cc1F)Cl)C)c1ccccc1
• Canonical SMILES: Clc1cnc(c(c1)F)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H13ClFN3O/c1-21(16-14(18)7-12(17)9-19-16)10-13-8-15(20-22-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: ABGDSOZDRFRLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-chloro-3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• 别名: 5-chloro-3-fluoro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2467685
• LogD (pH = 7.4): 4.246915
• Log P: 4.246917
• 摩尔折射率: 84.3607 cm^3
• 极化性: 32.317856 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.36
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4