2-methyl-4-[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]but-3-yn-2-ol

• ChemBase编号: 390125
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-21(2,24)13-10-18-8-9-19(25-18)20(23)22-14-11-17(12-15-22)16-6-4-3-5-7-16/h3-9,11,24H,12,14-15H2,1-2H3
• InChIKey: FFSNNWYUWPRQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-furyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8153825
• LogD (pH = 7.4): 2.8153822
• Log P: 2.8153825
• 摩尔折射率: 96.1846 cm^3
• 极化性: 36.658707 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.18
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4