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

• ChemBase编号: 585040
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)OCCC2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C1OCCCN1CCNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O3/c20-15-5-2-1-4-14(15)17-23-18(28-24-17)13-6-7-16(22-12-13)21-8-10-25-9-3-11-27-19(25)26/h1-2,4-7,12H,3,8-11H2,(H,21,22)
• InChIKey: MIFPXVQYNBYBFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.35776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9963462
• LogD (pH = 7.4): 3.1155245
• Log P: 3.117289
• 摩尔折射率: 122.5639 cm^3
• 极化性: 38.176285 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.94
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6