5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 518582
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H25NO4/c1-21(2,25)11-10-18-8-9-19(27-18)20(24)23-16-22(12-14-26-15-13-22)17-6-4-3-5-7-17/h3-9,25H,12-16H2,1-2H3,(H,23,24)
• InChIKey: VUZOABAYMZWQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-phenyloxan-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.468359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3650475
• LogD (pH = 7.4): 2.3650472
• Log P: 2.3650475
• 摩尔折射率: 101.5929 cm^3
• 极化性: 39.368515 Å^3
• 极化表面积: 71.7 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6