5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 419529
• 分子式: C18H21ClFN3O4
• 平均质量: 397.8284432
• 单一同位素质量: 397.12046207
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O4/c19-15-8-12(20)3-4-17(15)26-11-14-9-16(22-27-14)18(25)21-5-7-23-6-1-2-13(24)10-23/h3-4,8-9,13,24H,1-2,5-7,10-11H2,(H,21,25)
• InChIKey: XRQSATSKQCPNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Log P: 1.8256146
• 摩尔折射率: 98.6002 cm^3
• 极化性: 37.306595 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.164383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13103871
• LogD (pH = 7.4): 1.491345

Provided by Chembridge

• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2