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

• ChemBase编号: 625786
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCc1nnc([nH]1)C)c2
• Canonical SMILES: Cc1nnc([nH]1)CCNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-15-24-20(27-26-15)12-13-23-22(28)17-10-11-19-18(14-17)25-21(29-19)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3,(H,23,28)(H,24,26,27)
• InChIKey: CUXBSFHSVRIZQM-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-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(3-phenylpropyl)-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): 2.318557
• LogD (pH = 7.4): 2.319295
• Log P: 2.319519
• 摩尔折射率: 111.3135 cm^3
• 极化性: 42.59812 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.43
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8