5-(3,4-difluorophenoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 835319
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H25F2N3O3/c25-21-9-8-19(13-22(21)26)31-16-20-14-23(28-32-20)24(30)27-10-12-29-11-4-7-18(15-29)17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,18H,4,7,10-12,15-16H2,(H,27,30)
• InChIKey: RCYRDBASDLOGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-[2-(3-phenyl-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4767065
• LogD (pH = 7.4): 3.2401621
• Log P: 3.9379523
• 摩尔折射率: 117.2169 cm^3
• 极化性: 43.853054 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 4.91
• LOG S: -6.1
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8