{1-[({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]cyclobutyl}methanol

• ChemBase编号: 846489
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(nc(c(o1)C)CN(CC1(CO)CCC1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC1(CCC1)CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C
• InChI: InChI=1S/C19H25FN2O3/c1-13-17(10-22(2)11-19(12-23)7-4-8-19)21-18(25-13)15-9-14(24-3)5-6-16(15)20/h5-6,9,23H,4,7-8,10-12H2,1-3H3
• InChIKey: WBOHDEWLYZKOLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30303764
• LogD (pH = 7.4): 2.003959
• Log P: 2.4697437
• 摩尔折射率: 104.4346 cm^3
• 极化性: 36.688343 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.08
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7