N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 721454
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc(o1)C#CC(O)(C)C)cccc2
• InChI: InChI=1S/C19H19NO4/c1-19(2,23)10-9-13-7-8-16(24-13)18(22)20-17-14-6-4-3-5-12(14)11-15(17)21/h3-8,15,17,21,23H,11H2,1-2H3,(H,20,22)/t15-,17+/m0/s1
• InChIKey: VKPYAFCLCFNCQM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.879043
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6252495
• LogD (pH = 7.4): 1.6252369
• Log P: 1.6252496
• 摩尔折射率: 87.3612 cm^3
• 极化性: 33.780067 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.25
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4