N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 556715
• 分子式: C19H14ClFN4O4
• 平均质量: 416.7902632
• 单一同位素质量: 416.06876085
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H14ClFN4O4/c1-25(9-11-2-4-15-16(6-11)24-29-23-15)19(26)17-8-13(28-22-17)10-27-18-5-3-12(21)7-14(18)20/h2-8H,9-10H2,1H3
• InChIKey: WBMPPKAKTSCUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3296793
• LogD (pH = 7.4): 3.3296793
• Log P: 3.3296793
• 摩尔折射率: 102.6637 cm^3
• 极化性: 38.884712 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.48
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6