5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 469998
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N(Cc2cc(no2)C(C)C)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)15-10-14(24-19-15)11-20(5)17(21)16-7-6-13(23-16)8-9-18(3,4)22/h6-7,10,12,22H,11H2,1-5H3
• InChIKey: RRXUGCYPEMOAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0390415
• LogD (pH = 7.4): 2.0390437
• Log P: 2.039044
• 摩尔折射率: 88.428 cm^3
• 极化性: 33.513275 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.18
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6