2-(2H-1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide

• ChemBase编号: 612430
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C14H15N5O2/c1-9-11(10(2)21-18-9)7-15-14(20)8-19-16-12-5-3-4-6-13(12)17-19/h3-6H,7-8H2,1-2H3,(H,15,20)
• InChIKey: SNENENPXBVNWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.626812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8012068
• LogD (pH = 7.4): 0.80124915
• Log P: 0.8012499
• 摩尔折射率: 88.1955 cm^3
• 极化性: 29.610281 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4