N-cyclopropyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 687945
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-18(2,23)9-8-14-6-7-15(24-14)17(22)21(13-4-5-13)12-16-19-10-11-20(16)3/h6-7,10-11,13,23H,4-5,12H2,1-3H3
• InChIKey: UETWBTVQKOBKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4751218
• LogD (pH = 7.4): 1.0058928
• Log P: 1.023542
• 摩尔折射率: 87.7053 cm^3
• 极化性: 33.599285 Å^3
• 极化表面积: 71.5 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: 1
• Log P: -0.31
• LOG S: -2.63
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6