(dicyclopropylmethyl)({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 582857
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(C(C1CC1)C1CC1)C)F
• InChI: InChI=1S/C20H25FN2O2/c1-12-18(11-23(2)19(13-4-5-13)14-6-7-14)22-20(25-12)16-10-15(24-3)8-9-17(16)21/h8-10,13-14,19H,4-7,11H2,1-3H3
• InChIKey: CGVOTSKDAQLRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl){[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63261896
• LogD (pH = 7.4): 2.278171
• Log P: 3.7682898
• 摩尔折射率: 105.273 cm^3
• 极化性: 37.166183 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: 3.94
• LOG S: -3.13
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6