1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 864493
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-8-5-6-9-19(15)23-10-7-11-24(13-12-23)21(26)18-14-16(2)17(3)22(4)20(18)25/h5-6,8-9,14H,7,10-13H2,1-4H3
• InChIKey: KWZQNCHTRBYVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
• 别名: 1,5,6-trimethyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0985506
• LogD (pH = 7.4): 2.2233968
• Log P: 2.2252455
• 摩尔折射率: 107.1882 cm^3
• 极化性: 39.491245 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2