5-tert-butyl-N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1,2-oxazol-3-amine

• ChemBase编号: 498303
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1c(onc1NCC1(c2cc(F)ccc2)COCC1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CNc1noc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23FN2O2/c1-17(2,3)15-10-16(21-23-15)20-11-18(7-8-22-12-18)13-5-4-6-14(19)9-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: AVMBCWBMLVZZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1,2-oxazol-3-amine
• IUPAC传统名: 5-tert-butyl-N-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-1,2-oxazol-3-amine
• 别名: 5-tert-butyl-N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-3-isoxazolamine

理论计算性质

JChem

• Acid pKa: 16.305965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6575434
• LogD (pH = 7.4): 3.6577144
• Log P: 3.6577168
• 摩尔折射率: 89.7987 cm^3
• 极化性: 33.090015 Å^3
• 极化表面积: 47.29 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: 1
• Log P: 3.68
• LOG S: -4.67
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 5