N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 700177
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O2/c1-11-15(9-19(2)14-7-8-20-10-14)18-16(21-11)12-3-5-13(17)6-4-12/h3-6,14H,7-10H2,1-2H3
• InChIKey: XDJNJKADHBGBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.9833523
• Log P: 2.2062657
• 摩尔折射率: 88.8657 cm^3
• 极化性: 30.543627 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47863725

Provided by Chembridge

• Log P: 2.19
• LOG S: -1.91
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0