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

• ChemBase编号: 719753
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC(C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)CC(C)C
• InChI: InChI=1S/C20H24N4O3S/c1-14(2)10-24(11-15-5-4-6-16(9-15)26-3)19(25)18-8-7-17(27-18)12-28-20-21-13-22-23-20/h4-9,13-14H,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: WYFSZEFXOUSCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.760568
• LogD (pH = 7.4): 2.7468445
• Log P: 2.760924
• 摩尔折射率: 112.2372 cm^3
• 极化性: 41.811157 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9