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

• ChemBase编号: 783980
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C23H22FN3O2/c1-15-21(26-23(29-15)16-9-10-19(24)22(12-16)28-3)14-27(2)13-17-6-4-8-20-18(17)7-5-11-25-20/h4-12H,13-14H2,1-3H3
• InChIKey: XTBFGXSJVZUIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(4-fluoro-3-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): 1.7872398
• LogD (pH = 7.4): 3.5104988
• Log P: 4.0294957
• 摩尔折射率: 120.2527 cm^3
• 极化性: 43.773407 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: 3.67
• LOG S: -3.99
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5