N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 368997
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1nc2c(n1CCNC(=O)c1oc(C#CC(O)(C)C)cc1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c1-18(2,24)10-9-13-7-8-16(25-13)17(23)19-11-12-22-15-6-4-3-5-14(15)20-21-22/h3-8,24H,11-12H2,1-2H3,(H,19,23)
• InChIKey: HZQNFHGPHZZGCJ-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-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.465898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.684885
• LogD (pH = 7.4): 1.6848887
• Log P: 1.6848892
• 摩尔折射率: 101.1114 cm^3
• 极化性: 35.48398 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6