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

• ChemBase编号: 566761
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(n(cnn1)C)C(NC(=O)c1oc(cc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C17H18N4O3/c1-11(16-20-18-10-21(16)2)19-17(22)15-8-7-14(24-15)12-5-4-6-13(9-12)23-3/h4-11H,1-3H3,(H,19,22)
• InChIKey: PUSQESMQBPQFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(3-methoxyphenyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.4674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.028404
• LogD (pH = 7.4): 1.0285207
• Log P: 1.0285223
• 摩尔折射率: 90.4021 cm^3
• 极化性: 34.479767 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5