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

• ChemBase编号: 481836
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nnc([nH]1)C)cc2)CCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-14-23-19(26-25-14)11-12-22-21(27)16-8-9-18-17(13-16)24-20(28-18)10-7-15-5-3-2-4-6-15/h2-6,8-9,13H,7,10-12H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: CORCQISGUHRAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8739882
• LogD (pH = 7.4): 1.8747264
• Log P: 1.8749503
• 摩尔折射率: 106.7125 cm^3
• 极化性: 40.755745 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: 1.86
• LOG S: -6.03
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7