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

• ChemBase编号: 367967
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(C(=O)N(CCOc2c(OC)cccc2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: COc1ccccc1OCCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C18H20N4O4S/c1-22(9-10-25-15-6-4-3-5-14(15)24-2)17(23)16-8-7-13(26-16)11-27-18-19-12-20-21-18/h3-8,12H,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: ALJVANCHVBDVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4358413
• LogD (pH = 7.4): 1.4221177
• Log P: 1.4361975
• 摩尔折射率: 104.4326 cm^3
• 极化性: 38.853977 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.88
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 9