N-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 444313
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3occc3)CC#C)cc2)c(occ1)C
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)Cc1ccco1
• InChI: InChI=1S/C21H18N2O4/c1-3-11-23(14-18-5-4-12-27-18)21(25)16-6-8-17(9-7-16)22-20(24)19-10-13-26-15(19)2/h1,4-10,12-13H,11,14H2,2H3,(H,22,24)
• InChIKey: XXIJMKGYVBRQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{4-[(furan-2-ylmethyl)(prop-2-yn-1-yl)carbamoyl]phenyl}-2-methylfuran-3-carboxamide
• 别名: N-(4-{[(2-furylmethyl)(prop-2-yn-1-yl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Log P: 2.7157328
• 摩尔折射率: 102.7101 cm^3
• 极化性: 37.15417 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.208233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7157326
• LogD (pH = 7.4): 2.7157264

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1