1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 405902
• 分子式: C21H25ClFN3O4
• 平均质量: 437.8923032
• 单一同位素质量: 437.1517622
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1Cl)F)CC
• InChI: InChI=1S/C21H25ClFN3O4/c1-3-25(4-2)20(27)14-6-5-9-26(12-14)21(28)18-11-16(30-24-18)13-29-19-8-7-15(23)10-17(19)22/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3
• InChIKey: UDQVJKNNTCYMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8382268
• LogD (pH = 7.4): 2.838227
• Log P: 2.838227
• 摩尔折射率: 111.315 cm^3
• 极化性: 41.872078 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5