1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 523725
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1onc(c1)CCC)c2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H17N5O2/c1-3-4-11-8-12(22-18-11)9-16-15(21)10-5-6-14-13(7-10)17-19-20(14)2/h5-8H,3-4,9H2,1-2H3,(H,16,21)
• InChIKey: ILRCENUFIIXJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1,2,3-benzotriazole-5-carboxamide
• 别名: 1-methyl-N-[(3-propylisoxazol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7847649
• LogD (pH = 7.4): 1.7847688
• Log P: 1.7847689
• 摩尔折射率: 93.0007 cm^3
• 极化性: 31.238317 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: 1.61
• LOG S: -2.76
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5