N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide

• ChemBase编号: 329045
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCC(=O)Nc2c(ccc(c2)C)C)cc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C19H21N5O3S/c1-12-3-4-13(2)15(9-12)23-17(25)7-8-20-18(26)16-6-5-14(27-16)10-28-19-21-11-22-24-19/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)(H,23,25)(H,21,22,24)
• InChIKey: KSXSUFVJKOQLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)propanamide
• 别名: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9019276
• LogD (pH = 7.4): 1.8882039
• Log P: 1.9022838
• 摩尔折射率: 111.6642 cm^3
• 极化性: 40.37152 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.9
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8