N-[(2-chlorophenyl)methyl]-N-(prop-2-yn-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 590922
• 分子式: C18H15ClN4O2S
• 平均质量: 386.8553
• 单一同位素质量: 386.06042442
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CC#C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C#CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN4O2S/c1-2-9-23(10-13-5-3-4-6-15(13)19)17(24)16-8-7-14(25-16)11-26-18-20-12-21-22-18/h1,3-8,12H,9-11H2,(H,20,21,22)
• InChIKey: MBLQFTBCIGOFBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.506064
• LogD (pH = 7.4): 2.4923403
• Log P: 2.50642
• 摩尔折射率: 104.4148 cm^3
• 极化性: 38.256275 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8