5-(2-chloro-4-fluorophenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 595273
• 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)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN3O4/c1-23-6-4-18(25,5-7-23)11-21-17(24)15-9-13(27-22-15)10-26-16-3-2-12(20)8-14(16)19/h2-3,8-9,25H,4-7,10-11H2,1H3,(H,21,24)
• InChIKey: KMWJYLFUFNFGPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6013577
• LogD (pH = 7.4): 0.1459596
• Log P: 1.2919803
• 摩尔折射率: 98.7106 cm^3
• 极化性: 37.30659 Å^3
• 极化表面积: 87.83 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: 0.07
• LOG S: -3.47
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6