N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 599178
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c2c([nH]c1CNC(=O)c1oc(C#CC(O)(C)C)cc1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-5-7-15-18(13(12)2)23-17(22-15)11-21-19(24)16-8-6-14(26-16)9-10-20(3,4)25/h5-8,25H,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: JNDRVGZFOLJFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.227759
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0967395
• LogD (pH = 7.4): 2.5318196
• Log P: 2.5421965
• 摩尔折射率: 96.7388 cm^3
• 极化性: 38.03048 Å^3
• 极化表面积: 91.15 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: 3
• Log P: 3.23
• LOG S: -4.52
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5