5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 412488
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2,25)11-10-17-8-9-19(27-17)20(24)23(15-18-7-5-13-26-18)14-16-6-3-4-12-22-16/h3-4,6,8-9,12,18,25H,5,7,13-15H2,1-2H3
• InChIKey: HTWLSZSZHUMPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.58384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6443228
• LogD (pH = 7.4): 1.6617659
• Log P: 1.6619935
• 摩尔折射率: 98.8912 cm^3
• 极化性: 38.48632 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.21
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7