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

• ChemBase编号: 423706
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCCC1CCNC(=O)C)C
• InChI: InChI=1S/C21H28FN3O3/c1-14-19(13-25-11-5-4-6-17(25)9-10-23-15(2)26)24-21(28-14)16-7-8-18(22)20(12-16)27-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,23,26)
• InChIKey: STGHRSQPTIPZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33553085
• LogD (pH = 7.4): 1.4294873
• Log P: 2.139324
• 摩尔折射率: 115.79 cm^3
• 极化性: 40.95733 Å^3
• 极化表面积: 67.6 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: 2.66
• LOG S: -3.15
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6