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

• ChemBase编号: 720566
• 分子式: C18H16ClFN2O4
• 平均质量: 378.7820432
• 单一同位素质量: 378.0782629
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H16ClFN2O4/c1-11-3-5-13(25-11)9-22(2)18(23)16-8-14(26-21-16)10-24-17-6-4-12(20)7-15(17)19/h3-8H,9-10H2,1-2H3
• InChIKey: BWZIZNPFAOXEEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2394645
• LogD (pH = 7.4): 3.2394645
• Log P: 3.2394645
• 摩尔折射率: 94.1275 cm^3
• 极化性: 34.908627 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: 3.47
• LOG S: -4.57
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 6