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

• ChemBase编号: 595867
• 分子式: C18H16ClFN2O4
• 平均质量: 378.7820432
• 单一同位素质量: 378.0782629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H16ClFN2O4/c1-11-3-5-13(26-11)8-22(2)18(23)15-9-25-17(21-15)10-24-16-6-4-12(20)7-14(16)19/h3-7,9H,8,10H2,1-2H3
• InChIKey: RXYGYUUWIGIEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.969976
• LogD (pH = 7.4): 2.969976
• Log P: 2.969976
• 摩尔折射率: 92.8444 cm^3
• 极化性: 34.904545 Å^3
• 极化表面积: 68.71 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: 3.05
• LOG S: -4.04
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6