3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 348453
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H34FN3O3/c1-3-23-24(18(2)32-27-23)25(30)29(17-21-8-6-14-31-21)15-19-10-12-28(13-11-19)16-20-7-4-5-9-22(20)26/h4-5,7,9,19,21H,3,6,8,10-17H2,1-2H3
• InChIKey: CLSODSPLSQPSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95065933
• LogD (pH = 7.4): 2.7172508
• Log P: 3.4404218
• 摩尔折射率: 124.0927 cm^3
• 极化性: 46.650063 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.77
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7