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

• ChemBase编号: 549359
• 分子式: C20H17FN4O4
• 平均质量: 396.3717832
• 单一同位素质量: 396.12338326
• SMILES: n1c(noc1COC)CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C20H17FN4O4/c1-27-11-19-24-17(25-29-19)10-22-20(26)13-6-7-15-16(8-13)28-18(23-15)9-12-4-2-3-5-14(12)21/h2-8H,9-11H2,1H3,(H,22,26)
• InChIKey: NPPFFYWMUVNQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6251934
• LogD (pH = 7.4): 2.6251955
• Log P: 2.6251955
• 摩尔折射率: 101.7107 cm^3
• 极化性: 38.671036 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.65
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7