4,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 792994
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-17-16-18(2)23-21(26)20(17)22(27)25-13-7-12-24(14-15-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,23,26)
• InChIKey: GQJDVKHJXLEQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8950658
• LogD (pH = 7.4): 0.83728963
• Log P: 2.054731
• 摩尔折射率: 110.7204 cm^3
• 极化性: 41.723682 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5