N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 365108
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1nc2c(n1CCNC(=O)c1noc(c1)C(C)C)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H17N5O2/c1-10(2)14-9-12(18-22-14)15(21)16-7-8-20-13-6-4-3-5-11(13)17-19-20/h3-6,9-10H,7-8H2,1-2H3,(H,16,21)
• InChIKey: XSTLQECDSADZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.381974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1384435
• LogD (pH = 7.4): 2.1384437
• Log P: 2.1384478
• 摩尔折射率: 92.5535 cm^3
• 极化性: 31.328697 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: 2.12
• LOG S: -3.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5