3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 455226
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-10-7-11(2)19-17(23)15(10)18(24)22-8-12(9-22)16-20-13-5-3-4-6-14(13)21-16/h3-7,12H,8-9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VTPPLWQPEVORML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.948658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6030676
• LogD (pH = 7.4): 0.7885173
• Log P: 0.7916512
• 摩尔折射率: 91.4737 cm^3
• 极化性: 35.374775 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.14
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2