[(5-fluoro-1H-indol-2-yl)methyl](methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 412882
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1noc(c1)C)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1noc(c1)C
• InChI: InChI=1S/C15H16FN3O/c1-10-5-14(18-20-10)9-19(2)8-13-7-11-6-12(16)3-4-15(11)17-13/h3-7,17H,8-9H2,1-2H3
• InChIKey: XBPWUWWUQDKLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[(5-methyl-3-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.7334175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3357972
• LogD (pH = 7.4): 2.3853545
• Log P: 2.4461594
• 摩尔折射率: 76.4632 cm^3
• 极化性: 29.562809 Å^3
• 极化表面积: 45.06 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: 1
• Log P: 2.29
• LOG S: -3.11
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4