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

• ChemBase编号: 518293
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n1c(oc2c1cc(C(=O)NCCc1n(cnn1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C19H16FN5O2/c1-25-11-22-24-17(25)7-8-21-18(26)12-5-6-16-15(10-12)23-19(27-16)13-3-2-4-14(20)9-13/h2-6,9-11H,7-8H2,1H3,(H,21,26)
• InChIKey: CJOAMTURQRXNAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.492459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7408895
• LogD (pH = 7.4): 1.7410585
• Log P: 1.7410606
• 摩尔折射率: 108.7229 cm^3
• 极化性: 37.57783 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.9
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5