N-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}propan-2-yl)aniline

• ChemBase编号: 404141
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1C(Nc1ccccc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C21H22FN3O2/c1-20(2,24-17-6-4-3-5-7-17)19-23-18(25-27-19)21(12-13-26-14-21)15-8-10-16(22)11-9-15/h3-11,24H,12-14H2,1-2H3
• InChIKey: CGBUUINBBJHKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}propan-2-yl)aniline
• IUPAC传统名: N-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}propan-2-yl)aniline
• 别名: (1-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1-methylethyl)phenylamine

理论计算性质

JChem

• Acid pKa: 16.392387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.471644
• LogD (pH = 7.4): 4.471895
• Log P: 4.4718986
• 摩尔折射率: 113.9416 cm^3
• 极化性: 38.201077 Å^3
• 极化表面积: 60.18 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.64
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5