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

• ChemBase编号: 599422
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(c(onc1C)NCC1(c2ccc(cc2)F)COCC1)CC
• Canonical SMILES: CCc1c(NCC2(COCC2)c2ccc(cc2)F)onc1C
• InChI: InChI=1S/C17H21FN2O2/c1-3-15-12(2)20-22-16(15)19-10-17(8-9-21-11-17)13-4-6-14(18)7-5-13/h4-7,19H,3,8-11H2,1-2H3
• InChIKey: UXVBCEGXRSJOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-methyl-1,2-oxazol-5-amine
• IUPAC传统名: 4-ethyl-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-methyl-1,2-oxazol-5-amine
• 别名: 4-ethyl-N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-3-methyl-5-isoxazolamine

理论计算性质

JChem

• Acid pKa: 15.806347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.775887
• LogD (pH = 7.4): 2.7768407
• Log P: 2.776853
• 摩尔折射率: 84.4288 cm^3
• 极化性: 31.184397 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: 3.1
• LOG S: -4.07
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 5