(cyclobutylmethyl)({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 720689
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC1CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C21H26F2N2O2/c1-14-20(24-21(27-14)18-8-7-16(22)10-19(18)23)13-25(11-15-4-2-5-15)12-17-6-3-9-26-17/h7-8,10,15,17H,2-6,9,11-13H2,1H3
• InChIKey: UGMLEHRJPAOUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclobutylmethyl)({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclobutylmethyl)({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclobutylmethyl){[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4722986
• LogD (pH = 7.4): 3.24631
• Log P: 4.0914764
• 摩尔折射率: 110.2697 cm^3
• 极化性: 38.709293 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.25
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7