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

• ChemBase编号: 483942
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: n1c(oc2c1ccc(C(=O)N(CCc1nc(on1)C)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C21H19FN4O3/c1-13-23-19(25-29-13)9-10-26(2)21(27)15-7-8-17-18(11-15)28-20(24-17)12-14-5-3-4-6-16(14)22/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: KNTXVGVMLLTJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 3.2811303
• LogD (pH = 7.4): 3.2811325
• Log P: 3.2811327
• 摩尔折射率: 104.8534 cm^3
• 极化性: 39.701523 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.55
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6