2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 622892
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nnc(o1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C20H17FN4O3/c1-12-23-24-19(27-12)11-25(2)20(26)14-7-8-16-17(9-14)28-18(22-16)10-13-5-3-4-6-15(13)21/h3-9H,10-11H2,1-2H3
• InChIKey: AURBLIUSNUMYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6201061
• LogD (pH = 7.4): 1.6201084
• Log P: 1.6201084
• 摩尔折射率: 100.2798 cm^3
• 极化性: 37.867924 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -4.07
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5