{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 629590
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(nccc2)ccc1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(Cc1cccc2c1cccn2)C)C)F
• InChI: InChI=1S/C23H22FN3O2/c1-15-22(26-23(29-15)19-12-17(28-3)9-10-20(19)24)14-27(2)13-16-6-4-8-21-18(16)7-5-11-25-21/h4-12H,13-14H2,1-3H3
• InChIKey: MJDNIAQYXOMEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8103226
• LogD (pH = 7.4): 3.527441
• Log P: 4.0294957
• 摩尔折射率: 120.2527 cm^3
• 极化性: 43.781326 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.76
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5