4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 418262
• 分子式: C17H18FN3O5
• 平均质量: 363.3403232
• 单一同位素质量: 363.12304891
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O5/c18-11-2-1-3-12(8-11)25-10-15-20-13(9-26-15)17(24)21-6-5-19-16(23)14(21)4-7-22/h1-3,8-9,14,22H,4-7,10H2,(H,19,23)
• InChIKey: JWVIWMUJNJILSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.923917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.313344
• LogD (pH = 7.4): -0.31334513
• Log P: -0.31334397
• 摩尔折射率: 87.6239 cm^3
• 极化性: 33.299236 Å^3
• 极化表面积: 104.9 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: 2
• Log P: -2.77
• LOG S: -0.79
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 6