(2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 693085
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(non2)cc1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H17FN4O2/c1-12-18(21-19(25-12)14-5-3-4-6-15(14)20)11-24(2)10-13-7-8-16-17(9-13)23-26-22-16/h3-9H,10-11H2,1-2H3
• InChIKey: NUXGJNQSKOIINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7902682
• LogD (pH = 7.4): 3.2086744
• Log P: 3.3795352
• 摩尔折射率: 105.945 cm^3
• 极化性: 37.287388 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.73
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5