N-[(2,3-difluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 427907
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O3/c18-14-5-1-3-11(16(14)19)8-20-17(24)15-7-13(25-21-15)10-22-6-2-4-12(23)9-22/h1,3,5,7,12,23H,2,4,6,8-10H2,(H,20,24)
• InChIKey: CSZFXQRIKHNUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-difluorobenzyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.078536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.018960835
• LogD (pH = 7.4): 1.3122101
• Log P: 1.4446954
• 摩尔折射率: 88.0722 cm^3
• 极化性: 32.555984 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.6
• LOG S: -3.95
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5