3-{2-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 398097
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCN2C(=O)OCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCN1CCOC1=O
• InChI: InChI=1S/C19H18FN5O3/c20-15-4-1-13(2-5-15)11-17-23-18(28-24-17)14-3-6-16(22-12-14)21-7-8-25-9-10-27-19(25)26/h1-6,12H,7-11H2,(H,21,22)
• InChIKey: RYNPEPNEJCAOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.371239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8853977
• LogD (pH = 7.4): 3.0052357
• Log P: 3.0070114
• 摩尔折射率: 111.6337 cm^3
• 极化性: 37.435165 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.9
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7