2-[(2-fluorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 366377
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: n1c(oc2c1ccc(C(=O)NCCSc1ncn[nH]1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H16FN5O2S/c20-14-4-2-1-3-12(14)10-17-24-15-6-5-13(9-16(15)27-17)18(26)21-7-8-28-19-22-11-23-25-19/h1-6,9,11H,7-8,10H2,(H,21,26)(H,22,23,25)
• InChIKey: RKVYLKLWWANDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9612303
• LogD (pH = 7.4): 2.679477
• Log P: 2.9664552
• 摩尔折射率: 105.4631 cm^3
• 极化性: 39.97698 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.6
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7