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

• ChemBase编号: 559044
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCC1OCCN(C1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H23FN2O3/c1-4-13-10-21(7-8-23-13)11-17-12(2)24-18(20-17)15-6-5-14(22-3)9-16(15)19/h5-6,9,13H,4,7-8,10-11H2,1-3H3
• InChIKey: OJMGWMLQHRJEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0836735
• LogD (pH = 7.4): 2.8409731
• Log P: 2.867965
• 摩尔折射率: 99.7361 cm^3
• 极化性: 34.920025 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.89
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5