2-(2-chloro-4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 731619
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCC1OCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H18ClFN2O4/c18-13-7-11(19)4-5-15(13)24-10-16-21-14(9-25-16)17(22)20-8-12-3-1-2-6-23-12/h4-5,7,9,12H,1-3,6,8,10H2,(H,20,22)
• InChIKey: KIEWWVQFJUONRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6251764
• LogD (pH = 7.4): 2.6251702
• Log P: 2.6251764
• 摩尔折射率: 88.6502 cm^3
• 极化性: 34.02255 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.03
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6