N-methyl-N-(quinolin-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 464884
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(C(=O)N(Cc2nc3c(cc2)cccc3)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H17N5O2S/c1-24(10-14-7-6-13-4-2-3-5-16(13)22-14)18(25)17-9-8-15(26-17)11-27-19-20-12-21-23-19/h2-9,12H,10-11H2,1H3,(H,20,21,23)
• InChIKey: QPSFYTYAOJMOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-(quinolin-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9082797
• LogD (pH = 7.4): 1.899075
• Log P: 1.9134188
• 摩尔折射率: 105.4289 cm^3
• 极化性: 40.359795 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.07
• LOG S: -2.88
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6