N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 505711
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CCO)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N4O3S/c24-12-11-23(10-4-7-15-5-2-1-3-6-15)18(25)17-9-8-16(26-17)13-27-19-20-14-21-22-19/h1-9,14,24H,10-13H2,(H,20,21,22)/b7-4+
• InChIKey: IJVNDWXVAYYPNS-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5937498
• LogD (pH = 7.4): 1.5800261
• Log P: 1.594106
• 摩尔折射率: 108.6407 cm^3
• 极化性: 39.74949 Å^3
• 极化表面积: 95.25 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: 2
• Log P: 1.07
• LOG S: -2.91
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 9