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

• ChemBase编号: 680659
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H27FN2O4/c1-4-27-20(25)12-16-7-5-6-10-24(16)13-18-14(2)28-21(23-18)15-8-9-17(22)19(11-15)26-3/h8-9,11,16H,4-7,10,12-13H2,1-3H3
• InChIKey: WKGYWPGODHHFRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0474904
• LogD (pH = 7.4): 2.765895
• Log P: 3.2751994
• 摩尔折射率: 113.8327 cm^3
• 极化性: 40.52538 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5