N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 852627
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-20(2,23)11-9-15-7-8-17(25-15)19(22)21-13-18-16-6-4-3-5-14(16)10-12-24-18/h3-8,18,23H,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: VDIKSVPQXUHMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.46157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.208609
• LogD (pH = 7.4): 2.2086086
• Log P: 2.208609
• 摩尔折射率: 92.4422 cm^3
• 极化性: 35.611324 Å^3
• 极化表面积: 71.7 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5