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

• ChemBase编号: 794622
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H20ClFN2O4/c1-22(9-13-4-2-3-7-24-13)18(23)15-10-26-17(21-15)11-25-16-6-5-12(20)8-14(16)19/h5-6,8,10,13H,2-4,7,9,11H2,1H3
• InChIKey: FFANFEVNLOONQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8488526
• LogD (pH = 7.4): 2.8488526
• Log P: 2.8488526
• 摩尔折射率: 93.5469 cm^3
• 极化性: 35.842243 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6